PubChemLite - Rioprostil (C21H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21?/m1/s1

InChIKey

SPOAFZKFCYREMW-FWYLUGOYSA-N

Compound name

(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one

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]+	355.28428	193.6
[M+Na]+	377.26622	195.9
[M-H]-	353.26972	191.2
[M+NH4]+	372.31082	206.8
[M+K]+	393.24016	190.5
[M+H-H2O]+	337.27426	188.1
[M+HCOO]-	399.27520	207.0
[M+CH3COO]-	413.29085	210.3
[M+Na-2H]-	375.25167	189.3
[M]+	354.27645	195.0
[M]-	354.27755	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.28428

193.6

[M+Na]+

377.26622

195.9

[M-H]-

353.26972

191.2

[M+NH4]+

372.31082

206.8

[M+K]+

393.24016

190.5

[M+H-H2O]+

337.27426

188.1

[M+HCOO]-

399.27520

207.0

[M+CH3COO]-

413.29085

210.3

[M+Na-2H]-

375.25167

189.3

[M]+

354.27645

195.0

[M]-

354.27755

195.0

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

Rioprostil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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