CID 29935774

Bimatoprost acid methyl ester

Structural Information

Molecular Formula
C24H34O5
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

compound 2d structure
1
Annotation Hits

0
References

43
Patents

402.24063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 203.3
[M+Na]+ 425.22985 209.7
[M+NH4]+ 420.27445 206.7
[M+K]+ 441.20379 205.9
[M-H]- 401.23335 202.5
[M+Na-2H]- 423.21530 202.8
[M]+ 402.24008 203.3
[M]- 402.24118 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe