PubChemLite - Viprostol (C23H36O5)

Structural Information

Molecular Formula

SMILES

CCCCC(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O)(C=C)O

InChI

InChI=1S/C23H36O5/c1-4-6-15-23(27,5-2)16-11-13-19-18(20(24)17-21(19)25)12-9-7-8-10-14-22(26)28-3/h5,7,9,11,13,18-19,21,25,27H,2,4,6,8,10,12,14-17H2,1,3H3/b9-7-,13-11+/t18-,19-,21-,23?/m1/s1

InChIKey

TWCQWABAGCMHLL-ROVQGQOSSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

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]+	393.26358	200.5
[M+Na]+	415.24552	203.0
[M-H]-	391.24902	199.3
[M+NH4]+	410.29012	212.6
[M+K]+	431.21946	197.3
[M+H-H2O]+	375.25356	194.8
[M+HCOO]-	437.25450	214.5
[M+CH3COO]-	451.27015	217.9
[M+Na-2H]-	413.23097	194.8
[M]+	392.25575	203.1
[M]-	392.25685	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.26358

200.5

[M+Na]+

415.24552

203.0

[M-H]-

391.24902

199.3

[M+NH4]+

410.29012

212.6

[M+K]+

431.21946

197.3

[M+H-H2O]+

375.25356

194.8

[M+HCOO]-

437.25450

214.5

[M+CH3COO]-

451.27015

217.9

[M+Na-2H]-

413.23097

194.8

[M]+

392.25575

203.1

[M]-

392.25685

203.1

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

Viprostol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe