CID 170671901

Bimatoprost grenod

Structural Information

Molecular Formula
C31H46N2O8
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)OC(=O)CCCCCO[N+](=O)[O-])O)O
InChI
InChI=1S/C31H46N2O8/c1-2-32-30(36)16-10-4-3-9-15-26-27(29(35)23-28(26)34)21-20-25(19-18-24-13-7-5-8-14-24)41-31(37)17-11-6-12-22-40-33(38)39/h3,5,7-9,13-14,20-21,25-29,34-35H,2,4,6,10-12,15-19,22-23H2,1H3,(H,32,36)/b9-3+,21-20+/t25-,26+,27+,28-,29+/m0/s1
InChIKey
NTQMJNDRYSYWNJ-YVRPKJJJSA-N
Compound name
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(E)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

574.32544 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.33272 228.2
[M+Na]+ 597.31466 232.9
[M+NH4]+ 592.35926 220.9
[M+K]+ 613.28860 240.2
[M-H]- 573.31816 241.2
[M+Na-2H]- 595.30011 238.8
[M]+ 574.32489 229.2
[M]- 574.32599 229.2
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.