Ns00117078 (C24H42O7)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

InChI

InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h6-7,9-10,19-22,24-27H,2-5,8,11-18H2,1H3,(H,28,29)/b7-6-,10-9-/t19-,20-,21+,22-,24+/m0/s1

InChIKey

UJWQBQZVFWQUPX-WOIPLQSNSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	443.300336	212.4
[M+Na]+	465.282278	212.3
[M-H]-	441.285784	208.4
[M+NH4]+	460.326883	217.8
[M+K]+	481.256218	208.0
[M+H-H2O]+	425.290320	204.8
[M+HCOO]-	487.291261	221.5
[M+CH3COO]-	501.306911	224.8
[M+Na-2H]-	463.267726	205.8
[M]+	442.29251142	215.5
[M]-	442.29360858	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.300336

212.4

[M+Na]+

465.282278

212.3

[M-H]-

441.285784

208.4

[M+NH4]+

460.326883

217.8

[M+K]+

481.256218

208.0

[M+H-H2O]+

425.290320

204.8

[M+HCOO]-

487.291261

221.5

[M+CH3COO]-

501.306911

224.8

[M+Na-2H]-

463.267726

205.8

[M]+

442.29251142

215.5

[M]-

442.29360858

215.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe