PubChemLite - N-acetylleukotriene e4 (C25H39NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1

InChIKey

BGGYAYMMFYBWEX-PJEAHERNSA-N

Compound name

(5S,6R,7E,9E,11Z,14Z)-6-(2-acetamido-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]+	482.25710	225.6
[M+Na]+	504.23904	232.4
[M-H]-	480.24254	222.0
[M+NH4]+	499.28364	228.1
[M+K]+	520.21298	229.4
[M+H-H2O]+	464.24708	224.9
[M+HCOO]-	526.24802	221.5
[M+CH3COO]-	540.26367	233.0
[M+Na-2H]-	502.22449	213.6
[M]+	481.24927	221.0
[M]-	481.25037	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.25710

225.6

[M+Na]+

504.23904

232.4

[M-H]-

480.24254

222.0

[M+NH4]+

499.28364

228.1

[M+K]+

520.21298

229.4

[M+H-H2O]+

464.24708

224.9

[M+HCOO]-

526.24802

221.5

[M+CH3COO]-

540.26367

233.0

[M+Na-2H]-

502.22449

213.6

[M]+

481.24927

221.0

[M]-

481.25037

221.0

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

N-acetylleukotriene e4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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