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

57
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 235.1
[M+Na]+ 597.31466 245.2
[M-H]- 573.31816 234.9
[M+NH4]+ 592.35926 240.0
[M+K]+ 613.28860 238.3
[M+H-H2O]+ 557.32270 240.5
[M+HCOO]- 619.32364 246.3
[M+CH3COO]- 633.33929 246.1
[M+Na-2H]- 595.30011 222.0
[M]+ 574.32489 226.8
[M]- 574.32599 226.8
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.