PubChemLite - Clinprost (C22H36O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)OC)O)O

InChI

InChI=1S/C22H36O4/c1-3-4-5-9-18(23)11-12-19-20-14-16(13-17(20)15-21(19)24)8-6-7-10-22(25)26-2/h11-13,17-21,23-24H,3-10,14-15H2,1-2H3/b12-11+/t17-,18-,19+,20-,21+/m0/s1

InChIKey

QIGRQPVOWVHYBT-KABTVRTISA-N

Compound name

methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

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]+	365.26863	194.5
[M+Na]+	387.25057	199.3
[M+NH4]+	382.29517	199.3
[M+K]+	403.22451	197.4
[M-H]-	363.25407	192.4
[M+Na-2H]-	385.23602	191.2
[M]+	364.26080	194.0
[M]-	364.26190	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.26863

194.5

[M+Na]+

387.25057

199.3

[M+NH4]+

382.29517

199.3

[M+K]+

403.22451

197.4

[M-H]-

363.25407

192.4

[M+Na-2H]-

385.23602

191.2

[M]+

364.26080

194.0

[M]-

364.26190

194.0

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

Clinprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe