3-picolinyl ximeninate | 146038-28-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-picolinyl ximeninate
• 英文别名: pyridin-3-ylmethyl (Z)-octadec-11-en-9-ynoate
• CAS: 146038-28-0
• 化学式: C₂₄H₃₅NO₂
• 分子量: 369.547
• InChiKey: QOLLYGCSLMMBDA-FPLPWBNLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  27
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-吡啶甲醇 、 西门木炔酸 在 N,N'-羰基二咪唑 作用下， 以 二氯甲烷 为溶剂， 生成 3-picolinyl ximeninate
  参考文献：
  名称：

  Triple quadrupole tandem mass spectrometric study of the 3-picolinyl esters of fatty acids

  摘要：

  AbstractLow‐energy collision‐induced dissociation of some representative 3‐picolinyl esters of fatty acids were investigated. The daughter‐ion spectra of the precursor ions showed similar features to the electron impact mass spectra, but the low intensity of the parent‐ion signal did not allow reliable deductions. The parent‐ion spectra of some fragments that retain the pyridine derivatizing group contain structurally useful information, and are suitable for analytical application. These spectra also contain fragment ions which may account for an alternative pathway to that currently proposed for the generation of certain fragment ions within the ion source. Both pathways were investigated in this tandem mass spectrometric study. Isomerization and decomposition of distonic fragment ions through loss of alkenes yield species with a shorter alkyl chain, which are particularly stable when they contain allylic radicals.

  DOI：

  10.1002/oms.1210271115