PubChemLite - Prostaglandin a2 (C20H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1

InChIKey

MYHXHCUNDDAEOZ-FOSBLDSVSA-N

Compound name

(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]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]+	335.22170	186.8
[M+Na]+	357.20364	192.7
[M+NH4]+	352.24824	190.3
[M+K]+	373.17758	188.8
[M-H]-	333.20714	184.0
[M+Na-2H]-	355.18909	185.1
[M]+	334.21387	186.1
[M]-	334.21497	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

186.8

[M+Na]+

357.20364

192.7

[M+NH4]+

352.24824

190.3

[M+K]+

373.17758

188.8

[M-H]-

333.20714

184.0

[M+Na-2H]-

355.18909

185.1

[M]+

334.21387

186.1

[M]-

334.21497

186.1

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

Prostaglandin a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe