E-10-hydroxyamitriptyline-glucuronide (C26H31NO7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	470.217326	210.6
[M+Na]+	492.199268	212.4
[M-H]-	468.202774	216.0
[M+NH4]+	487.243873	216.6
[M+K]+	508.173208	215.9
[M+H-H2O]+	452.207310	203.7
[M+HCOO]-	514.208251	219.4
[M+CH3COO]-	528.223901	236.2
[M+Na-2H]-	490.184716	208.3
[M]+	469.20950142	207.5
[M]-	469.21059858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.217326

210.6

[M+Na]+

492.199268

212.4

[M-H]-

468.202774

216.0

[M+NH4]+

487.243873

216.6

[M+K]+

508.173208

215.9

[M+H-H2O]+

452.207310

203.7

[M+HCOO]-

514.208251

219.4

[M+CH3COO]-

528.223901

236.2

[M+Na-2H]-

490.184716

208.3

[M]+

469.20950142

207.5

[M]-

469.21059858

207.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

E-10-hydroxyamitriptyline-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe