CID 29919005

O-desmethyltramadol glucuronide

Structural Information

Molecular Formula
C21H31NO8
SMILES
CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1
InChIKey
DSBGQRZOJXSECT-VZFNFROLSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

425.20496 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21224 198.5
[M+Na]+ 448.19418 204.9
[M+NH4]+ 443.23878 202.9
[M+K]+ 464.16812 201.8
[M-H]- 424.19768 201.1
[M+Na-2H]- 446.17963 200.2
[M]+ 425.20441 199.6
[M]- 425.20551 199.6
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.