CID 71751422

Oxymorphone 3-beta-d-glucuronide (1.0mg/ml in acetonitrile)

Structural Information

Molecular Formula
C23H27NO10
SMILES
CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O4)O
InChI
InChI=1S/C23H27NO10/c1-24-7-6-22-13-9-2-3-11(32-21-16(28)14(26)15(27)18(34-21)20(29)30)17(13)33-19(22)10(25)4-5-23(22,31)12(24)8-9/h2-3,12,14-16,18-19,21,26-28,31H,4-8H2,1H3,(H,29,30)/t12-,14-,15-,16+,18-,19-,21+,22-,23+/m0/s1
InChIKey
ILRLBQVIWURYLX-LIJSDRPBSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

30
Patents

477.16348 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.17076 204.8
[M+Na]+ 500.15270 208.1
[M-H]- 476.15620 205.8
[M+NH4]+ 495.19730 214.2
[M+K]+ 516.12664 208.2
[M+H-H2O]+ 460.16074 197.6
[M+HCOO]- 522.16168 200.9
[M+CH3COO]- 536.17733 209.4
[M+Na-2H]- 498.13815 204.8
[M]+ 477.16293 204.0
[M]- 477.16403 204.0
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.