PubChemLite - Ciprostene calcium (C22H36O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)/C[C@]2(C[C@H]1O)C)O

InChI

InChI=1S/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/b12-11+,16-8-/t17-,18+,19+,20+,22-/m0/s1

InChIKey

VKPYUUBEDXIQIB-QBPWRKFFSA-N

Compound name

(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-ylidene]pentanoic 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]+	365.26863	197.0
[M+Na]+	387.25057	199.3
[M-H]-	363.25407	195.5
[M+NH4]+	382.29517	214.0
[M+K]+	403.22451	193.4
[M+H-H2O]+	347.25861	193.1
[M+HCOO]-	409.25955	208.7
[M+CH3COO]-	423.27520	210.8
[M+Na-2H]-	385.23602	189.9
[M]+	364.26080	195.4
[M]-	364.26190	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.26863

197.0

[M+Na]+

387.25057

199.3

[M-H]-

363.25407

195.5

[M+NH4]+

382.29517

214.0

[M+K]+

403.22451

193.4

[M+H-H2O]+

347.25861

193.1

[M+HCOO]-

409.25955

208.7

[M+CH3COO]-

423.27520

210.8

[M+Na-2H]-

385.23602

189.9

[M]+

364.26080

195.4

[M]-

364.26190

195.4

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

Ciprostene calcium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe