N-hydroxysertraline-glucuronide (C23H25Cl2NO7)

Structural Information

Molecular Formula

SMILES

CN([C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H25Cl2NO7/c1-26(33-23-20(29)18(27)19(28)21(32-23)22(30)31)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(24)16(25)10-11/h2-6,8,10,12,17-21,23,27-29H,7,9H2,1H3,(H,30,31)/t12-,17-,18?,19?,20?,21?,23?/m0/s1

InChIKey

LSQYJYDLJFGNIK-FQAKDOLHSA-N

Compound name

6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]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]+	498.108076	208.6
[M+Na]+	520.090018	213.6
[M-H]-	496.093524	215.1
[M+NH4]+	515.134623	214.5
[M+K]+	536.063958	210.9
[M+H-H2O]+	480.098060	201.9
[M+HCOO]-	542.099001	209.6
[M+CH3COO]-	556.114651	237.6
[M+Na-2H]-	518.075466	205.1
[M]+	497.10025142	210.6
[M]-	497.10134858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.108076

208.6

[M+Na]+

520.090018

213.6

[M-H]-

496.093524

215.1

[M+NH4]+

515.134623

214.5

[M+K]+

536.063958

210.9

[M+H-H2O]+

480.098060

201.9

[M+HCOO]-

542.099001

209.6

[M+CH3COO]-

556.114651

237.6

[M+Na-2H]-

518.075466

205.1

[M]+

497.10025142

210.6

[M]-

497.10134858

210.6

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

N-hydroxysertraline-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe