PubChemLite - 11-deoxy prostaglandin f2alpha (C20H34O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1CC[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O

InChI

InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+,19-/m0/s1

InChIKey

YRFLKMLJQWGIIZ-APRRXLQMSA-N

Compound name

(Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic 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]+	339.25298	190.0
[M+Na]+	361.23492	191.3
[M-H]-	337.23842	187.3
[M+NH4]+	356.27952	203.2
[M+K]+	377.20886	185.9
[M+H-H2O]+	321.24296	183.8
[M+HCOO]-	383.24390	203.4
[M+CH3COO]-	397.25955	206.0
[M+Na-2H]-	359.22037	183.1
[M]+	338.24515	188.9
[M]-	338.24625	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.25298

190.0

[M+Na]+

361.23492

191.3

[M-H]-

337.23842

187.3

[M+NH4]+

356.27952

203.2

[M+K]+

377.20886

185.9

[M+H-H2O]+

321.24296

183.8

[M+HCOO]-

383.24390

203.4

[M+CH3COO]-

397.25955

206.0

[M+Na-2H]-

359.22037

183.1

[M]+

338.24515

188.9

[M]-

338.24625

188.9

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

11-deoxy prostaglandin f2alpha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe