PubChemLite - Leukotriene e4 (C23H37NO5S)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

InChIKey

OTZRAYGBFWZKMX-FRFVZSDQSA-N

Compound name

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-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]+	440.24654	213.1
[M+Na]+	462.22848	210.7
[M-H]-	438.23198	207.5
[M+NH4]+	457.27308	212.6
[M+K]+	478.20242	203.8
[M+H-H2O]+	422.23652	205.4
[M+HCOO]-	484.23746	211.2
[M+CH3COO]-	498.25311	225.2
[M+Na-2H]-	460.21393	201.6
[M]+	439.23871	208.2
[M]-	439.23981	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.24654

213.1

[M+Na]+

462.22848

210.7

[M-H]-

438.23198

207.5

[M+NH4]+

457.27308

212.6

[M+K]+

478.20242

203.8

[M+H-H2O]+

422.23652

205.4

[M+HCOO]-

484.23746

211.2

[M+CH3COO]-

498.25311

225.2

[M+Na-2H]-

460.21393

201.6

[M]+

439.23871

208.2

[M]-

439.23981

208.2

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

Leukotriene e4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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