CID 5492315

Normorphine-6-glucuronide

Structural Information

Molecular Formula
C22H25NO9
SMILES
C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C22H25NO9/c24-11-3-1-8-7-10-9-2-4-12(19-22(9,5-6-23-10)13(8)17(11)31-19)30-21-16(27)14(25)15(26)18(32-21)20(28)29/h1-4,9-10,12,14-16,18-19,21,23-27H,5-7H2,(H,28,29)/t9-,10+,12-,14-,15-,16+,18-,19-,21+,22-/m0/s1
InChIKey
ILORZZTWORORRX-LHWQPMLGSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

447.15292 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16020 199.4
[M+Na]+ 470.14214 206.5
[M+NH4]+ 465.18674 205.3
[M+K]+ 486.11608 205.1
[M-H]- 446.14564 200.9
[M+Na-2H]- 468.12759 194.5
[M]+ 447.15237 200.4
[M]- 447.15347 200.4
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

patents stripe