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
2
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 193.2
[M-H]- 382.18712 192.6
[M+NH4]+ 401.22822 198.5
[M+K]+ 422.15756 192.5
[M+H-H2O]+ 366.19166 183.7
[M+HCOO]- 428.19260 202.2
[M+CH3COO]- 442.20825 218.0
[M+Na-2H]- 404.16907 186.8
[M]+ 383.19385 190.2
[M]- 383.19495 190.2
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.