CID 62982

Amitriptyline n-glucuronide

Structural Information

Molecular Formula
C26H32NO6
SMILES
C[N+](C)(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C26H31NO6/c1-27(2,25-23(30)21(28)22(29)24(33-25)26(31)32)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12,21-25,28-30H,7,13-15H2,1-2H3/p+1/t21-,22-,23+,24-,25+/m0/s1
InChIKey
WXMXRAPAGYPAJI-ARXROMJUSA-O
Compound name
[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3
Patents

454.22296 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23024 211.5
[M+Na]+ 477.21218 221.0
[M+NH4]+ 472.25678 216.8
[M+K]+ 493.18612 217.8
[M-H]- 453.21568 216.0
[M+Na-2H]- 475.19763 212.8
[M]+ 454.22241 214.3
[M]- 454.22351 214.3
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.