PubChemLite - Leukotriene e3 (C23H39NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H39NO5S/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/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

InChIKey

KRTWHKZMWCZCIK-VRZYSOTLSA-N

Compound name

(5S,6R,7E,9E,11Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic 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]+	442.26216	214.0
[M+Na]+	464.24410	211.3
[M-H]-	440.24760	208.9
[M+NH4]+	459.28870	214.4
[M+K]+	480.21804	205.0
[M+H-H2O]+	424.25214	206.2
[M+HCOO]-	486.25308	212.5
[M+CH3COO]-	500.26873	226.6
[M+Na-2H]-	462.22955	202.5
[M]+	441.25433	210.6
[M]-	441.25543	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.26216

214.0

[M+Na]+

464.24410

211.3

[M-H]-

440.24760

208.9

[M+NH4]+

459.28870

214.4

[M+K]+

480.21804

205.0

[M+H-H2O]+

424.25214

206.2

[M+HCOO]-

486.25308

212.5

[M+CH3COO]-

500.26873

226.6

[M+Na-2H]-

462.22955

202.5

[M]+

441.25433

210.6

[M]-

441.25543

210.6

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

Leukotriene e3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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