CID 71315793

N-demethyltapentadol-o-glucuronide

Structural Information

Molecular Formula
C19H29NO7
SMILES
CC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H](C)CNC
InChI
InChI=1S/C19H29NO7/c1-4-13(10(2)9-20-3)11-6-5-7-12(8-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h5-8,10,13-17,19-23H,4,9H2,1-3H3,(H,24,25)/t10-,13+,14-,15-,16+,17-,19+/m0/s1
InChIKey
NZXQRBQRSILIIJ-WDRIRZBNSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1944 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.20168 191.4
[M+Na]+ 406.18362 197.7
[M+NH4]+ 401.22822 194.0
[M+K]+ 422.15756 196.6
[M-H]- 382.18712 191.9
[M+Na-2H]- 404.16907 190.4
[M]+ 383.19385 191.7
[M]- 383.19495 191.7
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.