PubChemLite - 20-hydroxy-leukotriene e4 (C23H37NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H37NO6S/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/h2-5,7,9,11,15,19-21,25-26H,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+/m0/s1

InChIKey

BJRMBXPQAMDCMG-CMJQBAFXSA-N

Compound name

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5,20-dihydroxyicosa-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]+	456.24144	215.0
[M+Na]+	478.22338	219.8
[M-H]-	454.22688	208.9
[M+NH4]+	473.26798	212.3
[M+K]+	494.19732	204.8
[M+H-H2O]+	438.23142	207.1
[M+HCOO]-	500.23236	210.8
[M+CH3COO]-	514.24801	225.3
[M+Na-2H]-	476.20883	203.3
[M]+	455.23361	208.2
[M]-	455.23471	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.24144

215.0

[M+Na]+

478.22338

219.8

[M-H]-

454.22688

208.9

[M+NH4]+

473.26798

212.3

[M+K]+

494.19732

204.8

[M+H-H2O]+

438.23142

207.1

[M+HCOO]-

500.23236

210.8

[M+CH3COO]-

514.24801

225.3

[M+Na-2H]-

476.20883

203.3

[M]+

455.23361

208.2

[M]-

455.23471

208.2

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

20-hydroxy-leukotriene e4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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