4'-hydroxytrazodone-beta-d-glucuronide (C25H30ClN5O8)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=C(C=C4)O[C@@H]5[C@@H]([C@@H]([C@H](C(O5)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C25H30ClN5O8/c26-16-14-15(5-6-17(16)38-24-21(34)19(32)20(33)22(39-24)23(35)36)29-12-10-28(11-13-29)7-3-9-31-25(37)30-8-2-1-4-18(30)27-31/h1-2,4-6,8,14,19-22,24,32-34H,3,7,9-13H2,(H,35,36)/t19-,20-,21-,22?,24+/m1/s1

InChIKey

PBJJYMNCIXXWKR-GHIVYBMBSA-N

Compound name

(3R,4R,5R,6R)-6-[2-chloro-4-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazin-1-yl]phenoxy]-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]+	564.185576	227.6
[M+Na]+	586.167518	232.5
[M-H]-	562.171024	230.8
[M+NH4]+	581.212123	223.9
[M+K]+	602.141458	227.9
[M+H-H2O]+	546.175560	215.7
[M+HCOO]-	608.176501	226.1
[M+CH3COO]-	622.192151	230.7
[M+Na-2H]-	584.152966	221.9
[M]+	563.17775142	228.8
[M]-	563.17884858	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.185576

227.6

[M+Na]+

586.167518

232.5

[M-H]-

562.171024

230.8

[M+NH4]+

581.212123

223.9

[M+K]+

602.141458

227.9

[M+H-H2O]+

546.175560

215.7

[M+HCOO]-

608.176501

226.1

[M+CH3COO]-

622.192151

230.7

[M+Na-2H]-

584.152966

221.9

[M]+

563.17775142

228.8

[M]-

563.17884858

228.8

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

4'-hydroxytrazodone-beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe