PubChemLite - 18-carboxy-dinor-leukotriene e4 (C21H31NO7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17-,18+/m0/s1

InChIKey

OXCSBZDIZXLXRX-AVYHYKEVSA-N

Compound name

(4Z,7Z,9E,11E,13R,14S)-13-[(2R)-2-amino-2-carboxyethyl]sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic 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]+	442.18941	207.4
[M+Na]+	464.17135	213.1
[M-H]-	440.17485	204.8
[M+NH4]+	459.21595	207.4
[M+K]+	480.14529	208.3
[M+H-H2O]+	424.17939	200.7
[M+HCOO]-	486.18033	202.6
[M+CH3COO]-	500.19598	221.9
[M+Na-2H]-	462.15680	196.7
[M]+	441.18158	201.0
[M]-	441.18268	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18941

207.4

[M+Na]+

464.17135

213.1

[M-H]-

440.17485

204.8

[M+NH4]+

459.21595

207.4

[M+K]+

480.14529

208.3

[M+H-H2O]+

424.17939

200.7

[M+HCOO]-

486.18033

202.6

[M+CH3COO]-

500.19598

221.9

[M+Na-2H]-

462.15680

196.7

[M]+

441.18158

201.0

[M]-

441.18268

201.0

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

18-carboxy-dinor-leukotriene e4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe