E-10-hydroxydesmethylnortriptyline-glucuronide (C24H27NO7)

Structural Information

Molecular Formula

SMILES

C1C(C2=CC=CC=C2C(=CCCN)C3=CC=CC=C31)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H27NO7/c25-11-5-10-15-14-7-2-1-6-13(14)12-18(17-9-4-3-8-16(15)17)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h1-4,6-10,18-22,24,26-28H,5,11-12,25H2,(H,29,30)

InChIKey

WZIBNRDBLNNJFA-UHFFFAOYSA-N

Compound name

6-[[2-(3-aminopropylidene)-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]+	442.186016	203.5
[M+Na]+	464.167958	206.2
[M-H]-	440.171464	207.6
[M+NH4]+	459.212563	209.8
[M+K]+	480.141898	208.5
[M+H-H2O]+	424.176000	196.9
[M+HCOO]-	486.176941	212.0
[M+CH3COO]-	500.192591	227.7
[M+Na-2H]-	462.153406	201.9
[M]+	441.17819142	198.0
[M]-	441.17928858	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.186016

203.5

[M+Na]+

464.167958

206.2

[M-H]-

440.171464

207.6

[M+NH4]+

459.212563

209.8

[M+K]+

480.141898

208.5

[M+H-H2O]+

424.176000

196.9

[M+HCOO]-

486.176941

212.0

[M+CH3COO]-

500.192591

227.7

[M+Na-2H]-

462.153406

201.9

[M]+

441.17819142

198.0

[M]-

441.17928858

198.0

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

E-10-hydroxydesmethylnortriptyline-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe