CID 5311027

Bimatoprost

Structural Information

Molecular Formula
C25H37NO4
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

compound 2d structure
6
Annotation Hits

636
References

15448
Patents

415.27225 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.