PubChemLite - Lubiprostone (C20H32F2O5)

Structural Information

Molecular Formula

SMILES

CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F

InChI

InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1

InChIKey

WGFOBBZOWHGYQH-MXHNKVEKSA-N

Compound name

7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic 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]+	391.22905	194.1
[M+Na]+	413.21099	197.3
[M-H]-	389.21449	191.8
[M+NH4]+	408.25559	207.6
[M+K]+	429.18493	194.0
[M+H-H2O]+	373.21903	188.1
[M+HCOO]-	435.21997	202.3
[M+CH3COO]-	449.23562	216.8
[M+Na-2H]-	411.19644	192.2
[M]+	390.22122	192.6
[M]-	390.22232	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.22905

194.1

[M+Na]+

413.21099

197.3

[M-H]-

389.21449

191.8

[M+NH4]+

408.25559

207.6

[M+K]+

429.18493

194.0

[M+H-H2O]+

373.21903

188.1

[M+HCOO]-

435.21997

202.3

[M+CH3COO]-

449.23562

216.8

[M+Na-2H]-

411.19644

192.2

[M]+

390.22122

192.6

[M]-

390.22232

192.6

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

Lubiprostone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe