PubChemLite - 20-carboxy-leukotriene b4 (C20H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

InChIKey

SXWGPVJGNOLNHT-VFLUTPEKSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic 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]+	367.21150	193.3
[M+Na]+	389.19344	196.7
[M+NH4]+	384.23804	193.3
[M+K]+	405.16738	193.4
[M-H]-	365.19694	189.0
[M+Na-2H]-	387.17889	187.5
[M]+	366.20367	191.7
[M]-	366.20477	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.21150

193.3

[M+Na]+

389.19344

196.7

[M+NH4]+

384.23804

193.3

[M+K]+

405.16738

193.4

[M-H]-

365.19694

189.0

[M+Na-2H]-

387.17889

187.5

[M]+

366.20367

191.7

[M]-

366.20477

191.7

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

20-carboxy-leukotriene b4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe