Alpha-hydroxysertraline ketone-glucuronide (C23H23ClO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[C@@H]2CC(C(=O)C3=CC=CC=C23)OC4C(C(C(C(O4)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C23H23ClO8/c1-10-6-7-11(8-15(10)24)14-9-16(17(25)13-5-3-2-4-12(13)14)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h2-8,14,16,18-21,23,26-28H,9H2,1H3,(H,29,30)/t14-,16?,18?,19?,20?,21?,23?/m0/s1

InChIKey

HVGPUZKVGKFHNP-QTXSRJQOSA-N

Compound name

6-[[(4S)-4-(3-chloro-4-methylphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]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]+	463.115426	203.6
[M+Na]+	485.097368	209.8
[M-H]-	461.100874	209.8
[M+NH4]+	480.141973	209.9
[M+K]+	501.071308	206.6
[M+H-H2O]+	445.105410	196.1
[M+HCOO]-	507.106351	207.9
[M+CH3COO]-	521.122001	229.0
[M+Na-2H]-	483.082816	200.1
[M]+	462.10760142	204.4
[M]-	462.10869858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.115426

203.6

[M+Na]+

485.097368

209.8

[M-H]-

461.100874

209.8

[M+NH4]+

480.141973

209.9

[M+K]+

501.071308

206.6

[M+H-H2O]+

445.105410

196.1

[M+HCOO]-

507.106351

207.9

[M+CH3COO]-

521.122001

229.0

[M+Na-2H]-

483.082816

200.1

[M]+

462.10760142

204.4

[M]-

462.10869858

204.4

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

Alpha-hydroxysertraline ketone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe