PubChemLite - Bimatoprost acid methyl ester (C24H34O5)

Structural Information

Molecular Formula

SMILES

COC(=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/C24H34O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,4-7,9-10,15-16,19-23,25-27H,3,8,11-14,17H2,1H3/b7-2-,16-15+/t19-,20+,21+,22-,23+/m0/s1

InChIKey

UQBYFURYGYNQLQ-FDBOBMRISA-N

Compound name

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]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]+	403.24791	202.9
[M+Na]+	425.22985	204.3
[M-H]-	401.23335	203.7
[M+NH4]+	420.27445	213.3
[M+K]+	441.20379	198.5
[M+H-H2O]+	385.23789	195.5
[M+HCOO]-	447.23883	216.7
[M+CH3COO]-	461.25448	216.4
[M+Na-2H]-	423.21530	195.8
[M]+	402.24008	202.5
[M]-	402.24118	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

202.9

[M+Na]+

425.22985

204.3

[M-H]-

401.23335

203.7

[M+NH4]+

420.27445

213.3

[M+K]+

441.20379

198.5

[M+H-H2O]+

385.23789

195.5

[M+HCOO]-

447.23883

216.7

[M+CH3COO]-

461.25448

216.4

[M+Na-2H]-

423.21530

195.8

[M]+

402.24008

202.5

[M]-

402.24118

202.5

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

Bimatoprost acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe