15-iso-lge2 (C20H32O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H](C=O)[C@H](C/C=C\CCCC(=O)O)C(=O)C)O

InChI

InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+/m0/s1

InChIKey

WJWAORNTZNRHBP-LBONXFAWSA-N

Compound name

(5Z,8S,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic 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]+	353.232256	191.3
[M+Na]+	375.214198	192.2
[M-H]-	351.217704	186.6
[M+NH4]+	370.258803	193.5
[M+K]+	391.188138	188.7
[M+H-H2O]+	335.222240	184.9
[M+HCOO]-	397.223181	193.3
[M+CH3COO]-	411.238831	212.5
[M+Na-2H]-	373.199646	184.2
[M]+	352.22443142	194.4
[M]-	352.22552858	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.232256

191.3

[M+Na]+

375.214198

192.2

[M-H]-

351.217704

186.6

[M+NH4]+

370.258803

193.5

[M+K]+

391.188138

188.7

[M+H-H2O]+

335.222240

184.9

[M+HCOO]-

397.223181

193.3

[M+CH3COO]-

411.238831

212.5

[M+Na-2H]-

373.199646

184.2

[M]+

352.22443142

194.4

[M]-

352.22552858

194.4

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

15-iso-lge2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe