CID 5484731

Morphine-3-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]3[C@H](C=C4)O
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/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1
InChIKey
WAEXKFONHRHFBZ-ZXDZBKESSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,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
5
Annotation Hits

552
References

1078
Patents

461.16858 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17586 203.4
[M+Na]+ 484.15780 206.5
[M-H]- 460.16130 204.8
[M+NH4]+ 479.20240 211.8
[M+K]+ 500.13174 205.9
[M+H-H2O]+ 444.16584 195.9
[M+HCOO]- 506.16678 200.9
[M+CH3COO]- 520.18243 208.2
[M+Na-2H]- 482.14325 202.3
[M]+ 461.16803 202.5
[M]- 461.16913 202.5
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.