PubChemLite - Flunoprost (C22H29FO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H29FO5/c23-20-14-21(25)19(18(20)10-6-1-2-7-11-22(26)27)13-12-16(24)15-28-17-8-4-3-5-9-17/h1,3-6,8-9,12-13,16,18-21,24-25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t16-,18-,19-,20-,21-/m1/s1

InChIKey

KDVWQPQZDKHFOC-PTRXCMEYSA-N

Compound name

(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-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]+	393.20718	196.4
[M+Na]+	415.18912	198.6
[M-H]-	391.19262	196.2
[M+NH4]+	410.23372	207.0
[M+K]+	431.16306	192.8
[M+H-H2O]+	375.19716	188.3
[M+HCOO]-	437.19810	209.8
[M+CH3COO]-	451.21375	213.8
[M+Na-2H]-	413.17457	189.7
[M]+	392.19935	194.3
[M]-	392.20045	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20718

196.4

[M+Na]+

415.18912

198.6

[M-H]-

391.19262

196.2

[M+NH4]+

410.23372

207.0

[M+K]+

431.16306

192.8

[M+H-H2O]+

375.19716

188.3

[M+HCOO]-

437.19810

209.8

[M+CH3COO]-

451.21375

213.8

[M+Na-2H]-

413.17457

189.7

[M]+

392.19935

194.3

[M]-

392.20045

194.3

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

Flunoprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe