PubChemLite - Bimatoprost (C25H37NO4)

Structural Information

Molecular Formula

SMILES

CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)O

InChI

InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1

InChIKey

AQOKCDNYWBIDND-FTOWTWDKSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

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]+	416.27953	207.7
[M+Na]+	438.26147	207.8
[M-H]-	414.26497	208.2
[M+NH4]+	433.30607	217.2
[M+K]+	454.23541	201.2
[M+H-H2O]+	398.26951	199.7
[M+HCOO]-	460.27045	221.9
[M+CH3COO]-	474.28610	222.6
[M+Na-2H]-	436.24692	200.5
[M]+	415.27170	205.4
[M]-	415.27280	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.27953

207.7

[M+Na]+

438.26147

207.8

[M-H]-

414.26497

208.2

[M+NH4]+

433.30607

217.2

[M+K]+

454.23541

201.2

[M+H-H2O]+

398.26951

199.7

[M+HCOO]-

460.27045

221.9

[M+CH3COO]-

474.28610

222.6

[M+Na-2H]-

436.24692

200.5

[M]+

415.27170

205.4

[M]-

415.27280

205.4

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

Bimatoprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe