CID 5283081

Bimatoprost acid

Structural Information

Molecular Formula
C23H32O5
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

compound 2d structure
2
Annotation Hits

6
References

503
Patents

388.22498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23226 199.2
[M+Na]+ 411.21420 205.2
[M+NH4]+ 406.25880 202.4
[M+K]+ 427.18814 202.0
[M-H]- 387.21770 197.8
[M+Na-2H]- 409.19965 198.4
[M]+ 388.22443 198.9
[M]- 388.22553 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe