PubChemLite - 20-oxo-leukotriene e4 (C23H35NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20+,21-/m1/s1

InChIKey

DXFWBOQUFGDWDP-HEZGWBLQSA-N

Compound name

(5S,6R,7E,9E,11Z,14Z)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-20-oxoicosa-7,9,11,14-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]+	454.22578	213.8
[M+Na]+	476.20772	220.3
[M-H]-	452.21122	209.0
[M+NH4]+	471.25232	213.8
[M+K]+	492.18166	215.7
[M+H-H2O]+	436.21576	206.2
[M+HCOO]-	498.21670	212.2
[M+CH3COO]-	512.23235	226.6
[M+Na-2H]-	474.19317	202.9
[M]+	453.21795	208.4
[M]-	453.21905	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.22578

213.8

[M+Na]+

476.20772

220.3

[M-H]-

452.21122

209.0

[M+NH4]+

471.25232

213.8

[M+K]+

492.18166

215.7

[M+H-H2O]+

436.21576

206.2

[M+HCOO]-

498.21670

212.2

[M+CH3COO]-

512.23235

226.6

[M+Na-2H]-

474.19317

202.9

[M]+

453.21795

208.4

[M]-

453.21905

208.4

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

20-oxo-leukotriene e4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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