PubChemLite - Lipoxin e4 (C23H37NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1

InChIKey

KVXVULITEYDTNN-HGCWDHQMSA-N

Compound name

(5S,6R,7E,9E,11Z,13E,15S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-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]+	456.24144	214.1
[M+Na]+	478.22338	219.4
[M-H]-	454.22688	209.5
[M+NH4]+	473.26798	213.0
[M+K]+	494.19732	215.9
[M+H-H2O]+	438.23142	207.8
[M+HCOO]-	500.23236	207.6
[M+CH3COO]-	514.24801	226.2
[M+Na-2H]-	476.20883	202.7
[M]+	455.23361	207.5
[M]-	455.23471	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.24144

214.1

[M+Na]+

478.22338

219.4

[M-H]-

454.22688

209.5

[M+NH4]+

473.26798

213.0

[M+K]+

494.19732

215.9

[M+H-H2O]+

438.23142

207.8

[M+HCOO]-

500.23236

207.6

[M+CH3COO]-

514.24801

226.2

[M+Na-2H]-

476.20883

202.7

[M]+

455.23361

207.5

[M]-

455.23471

207.5

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

Lipoxin e4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe