E-10-hydroxynortriptyline-glucuronide (C25H29NO7)

Structural Information

Molecular Formula

SMILES

CNCC/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/C25H29NO7/c1-26-12-6-11-16-15-8-3-2-7-14(15)13-19(18-10-5-4-9-17(16)18)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h2-5,7-11,19-23,25-29H,6,12-13H2,1H3,(H,30,31)/b16-11+

InChIKey

GJSVHHHXSHULEA-LFIBNONCSA-N

Compound name

3,4,5-trihydroxy-6-[[(2E)-2-[3-(methylamino)propylidene]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]oxy]oxane-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]+	456.201676	207.2
[M+Na]+	478.183618	209.3
[M-H]-	454.187124	211.5
[M+NH4]+	473.228223	213.1
[M+K]+	494.157558	211.7
[M+H-H2O]+	438.191660	200.3
[M+HCOO]-	500.192601	215.9
[M+CH3COO]-	514.208251	230.7
[M+Na-2H]-	476.169066	206.0
[M]+	455.19385142	202.7
[M]-	455.19494858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.201676

207.2

[M+Na]+

478.183618

209.3

[M-H]-

454.187124

211.5

[M+NH4]+

473.228223

213.1

[M+K]+

494.157558

211.7

[M+H-H2O]+

438.191660

200.3

[M+HCOO]-

500.192601

215.9

[M+CH3COO]-

514.208251

230.7

[M+Na-2H]-

476.169066

206.0

[M]+

455.19385142

202.7

[M]-

455.19494858

202.7

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

E-10-hydroxynortriptyline-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe