PubChemLite - 12-epi leukotriene b3 (C20H34O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1

InChIKey

NGTXCORNXNELNU-CHHAPGPYSA-N

Compound name

(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic 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]+	339.25298	191.3
[M+Na]+	361.23492	191.9
[M-H]-	337.23842	185.0
[M+NH4]+	356.27952	202.5
[M+K]+	377.20886	186.4
[M+H-H2O]+	321.24296	184.8
[M+HCOO]-	383.24390	204.7
[M+CH3COO]-	397.25955	206.5
[M+Na-2H]-	359.22037	185.7
[M]+	338.24515	192.8
[M]-	338.24625	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.25298

191.3

[M+Na]+

361.23492

191.9

[M-H]-

337.23842

185.0

[M+NH4]+

356.27952

202.5

[M+K]+

377.20886

186.4

[M+H-H2O]+

321.24296

184.8

[M+HCOO]-

383.24390

204.7

[M+CH3COO]-

397.25955

206.5

[M+Na-2H]-

359.22037

185.7

[M]+

338.24515

192.8

[M]-

338.24625

192.8

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

12-epi leukotriene b3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe