CID 169501983

E-10-hydroxyamitriptyline-glucuronide

Structural Information

Molecular Formula
C26H31NO7
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2CC(C3=CC=CC=C31)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C26H31NO7/c1-27(2)13-7-12-17-16-9-4-3-8-15(16)14-20(19-11-6-5-10-18(17)19)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h3-6,8-12,20-24,26,28-30H,7,13-14H2,1-2H3,(H,31,32)/b17-12+
InChIKey
LXRVUNPGNCGTLD-SFQUDFHCSA-N
Compound name
6-[[(2E)-2-[3-(dimethylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.21005 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21733 213.7
[M+Na]+ 492.19927 221.0
[M+NH4]+ 487.24387 217.2
[M+K]+ 508.17321 218.0
[M-H]- 468.20277 216.4
[M+Na-2H]- 490.18472 213.0
[M]+ 469.20950 215.1
[M]- 469.21060 215.1
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.