PubChemLite - Bimatoprost acid (C23H32O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1

InChIKey

YFHHIZGZVLHBQZ-KDACTHKWSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-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]+	389.23226	198.4
[M+Na]+	411.21420	199.7
[M-H]-	387.21770	198.0
[M+NH4]+	406.25880	208.5
[M+K]+	427.18814	193.3
[M+H-H2O]+	371.22224	191.3
[M+HCOO]-	433.22318	211.0
[M+CH3COO]-	447.23883	212.0
[M+Na-2H]-	409.19965	191.3
[M]+	388.22443	195.8
[M]-	388.22553	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.23226

198.4

[M+Na]+

411.21420

199.7

[M-H]-

387.21770

198.0

[M+NH4]+

406.25880

208.5

[M+K]+

427.18814

193.3

[M+H-H2O]+

371.22224

191.3

[M+HCOO]-

433.22318

211.0

[M+CH3COO]-

447.23883

212.0

[M+Na-2H]-

409.19965

191.3

[M]+

388.22443

195.8

[M]-

388.22553

195.8

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

Bimatoprost acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe