CID 131769997

Hydromorphone 3-beta-o-glucuronide

Structural Information

Molecular Formula
C23H27NO9
SMILES
CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@@H]3C(=O)CC4
InChI
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15+,16+,17-,19+,20-,22+,23-/m1/s1
InChIKey
VLSHIBYUEOPPRX-BITROGNRSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(4S,4aS,7aS,12bR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

0
Patents

461.16858 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17586 203.4
[M+Na]+ 484.15780 210.8
[M+NH4]+ 479.20240 209.5
[M+K]+ 500.13174 208.9
[M-H]- 460.16130 205.3
[M+Na-2H]- 482.14325 198.2
[M]+ 461.16803 204.6
[M]- 461.16913 204.6
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

No patent data available for this compound.