PubChemLite - Fluprostenol (C23H29F3O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1

InChIKey

WWSWYXNVCBLWNZ-QIZQQNKQSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic 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]+	459.19890	207.5
[M+Na]+	481.18084	210.0
[M-H]-	457.18434	203.6
[M+NH4]+	476.22544	214.9
[M+K]+	497.15478	203.9
[M+H-H2O]+	441.18888	198.5
[M+HCOO]-	503.18982	215.5
[M+CH3COO]-	517.20547	223.3
[M+Na-2H]-	479.16629	199.8
[M]+	458.19107	202.9
[M]-	458.19217	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19890

207.5

[M+Na]+

481.18084

210.0

[M-H]-

457.18434

203.6

[M+NH4]+

476.22544

214.9

[M+K]+

497.15478

203.9

[M+H-H2O]+

441.18888

198.5

[M+HCOO]-

503.18982

215.5

[M+CH3COO]-

517.20547

223.3

[M+Na-2H]-

479.16629

199.8

[M]+

458.19107

202.9

[M]-

458.19217

202.9

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

Fluprostenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe