PubChemLite - Leukotriene b4 (C20H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

InChIKey

VNYSSYRCGWBHLG-AMOLWHMGSA-N

Compound name

(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic 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]+	337.23735	189.8
[M+Na]+	359.21929	190.9
[M-H]-	335.22279	183.6
[M+NH4]+	354.26389	201.2
[M+K]+	375.19323	184.8
[M+H-H2O]+	319.22733	183.5
[M+HCOO]-	381.22827	203.5
[M+CH3COO]-	395.24392	205.1
[M+Na-2H]-	357.20474	184.3
[M]+	336.22952	190.6
[M]-	336.23062	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

189.8

[M+Na]+

359.21929

190.9

[M-H]-

335.22279

183.6

[M+NH4]+

354.26389

201.2

[M+K]+

375.19323

184.8

[M+H-H2O]+

319.22733

183.5

[M+HCOO]-

381.22827

203.5

[M+CH3COO]-

395.24392

205.1

[M+Na-2H]-

357.20474

184.3

[M]+

336.22952

190.6

[M]-

336.23062

190.6

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

Leukotriene b4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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