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
4
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 209.0
[M+Na]+ 477.21218 210.5
[M-H]- 453.21568 214.4
[M+NH4]+ 472.25678 215.5
[M+K]+ 493.18612 207.0
[M+H-H2O]+ 437.22022 205.3
[M+HCOO]- 499.22116 216.7
[M+CH3COO]- 513.23681 224.5
[M+Na-2H]- 475.19763 211.7
[M]+ 454.22241 202.6
[M]- 454.22351 202.6
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.