PubChemLite - Cicaprost (C22H30O5)

Structural Information

Molecular Formula

SMILES

CCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/COCC(=O)O)/C2)O)O

InChI

InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9+/t15-,17-,18+,19-,20+,21+/m0/s1

InChIKey

ARUGKOZUKWAXDS-SEWALLKFSA-N

Compound name

2-[(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic 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]+	375.21660	196.8
[M+Na]+	397.19854	204.5
[M-H]-	373.20204	196.2
[M+NH4]+	392.24314	206.5
[M+K]+	413.17248	195.7
[M+H-H2O]+	357.20658	183.6
[M+HCOO]-	419.20752	198.8
[M+CH3COO]-	433.22317	226.5
[M+Na-2H]-	395.18399	188.6
[M]+	374.20877	187.4
[M]-	374.20987	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

196.8

[M+Na]+

397.19854

204.5

[M-H]-

373.20204

196.2

[M+NH4]+

392.24314

206.5

[M+K]+

413.17248

195.7

[M+H-H2O]+

357.20658

183.6

[M+HCOO]-

419.20752

198.8

[M+CH3COO]-

433.22317

226.5

[M+Na-2H]-

395.18399

188.6

[M]+

374.20877

187.4

[M]-

374.20987

187.4

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

Cicaprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe