CID 169502059

4-hydroxytapentadol-glucuronide

Structural Information

Molecular Formula
C20H31NO8
SMILES
CC[C@@H](C1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)[C@@H](C)CN(C)C
InChI
InChI=1S/C20H31NO8/c1-5-14(10(2)9-21(3)4)11-6-12(22)8-13(7-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h6-8,10,14-18,20,22-25H,5,9H2,1-4H3,(H,26,27)/t10-,14+,15-,16-,17+,18-,20?/m0/s1
InChIKey
PJLUUDTXLUVAJH-RXDSHYJBSA-N
Compound name
(2S,3S,4S,5R)-6-[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

413.20496 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.21224 197.5
[M+Na]+ 436.19418 199.2
[M-H]- 412.19768 198.9
[M+NH4]+ 431.23878 203.4
[M+K]+ 452.16812 200.1
[M+H-H2O]+ 396.20222 189.9
[M+HCOO]- 458.20316 207.1
[M+CH3COO]- 472.21881 226.0
[M+Na-2H]- 434.17963 190.9
[M]+ 413.20441 197.9
[M]- 413.20551 197.9
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.