2-hydroxyclomipramine glucuronide (C25H31ClN2O8)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C2=C(CCC3=CC(=C(C=C31)Cl)O)C(=CC=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H31ClN2O8/c1-27(2)9-4-10-28-16-5-3-6-19(14(16)8-7-13-11-18(29)15(26)12-17(13)28)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h3,5-6,11-12,20-23,25,29-32H,4,7-10H2,1-2H3,(H,33,34)/t20-,21-,22+,23-,25+/m0/s1

InChIKey

FHDAIUXAPWZOKI-LYVDORBWSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[2-chloro-11-[3-(dimethylamino)propyl]-3-hydroxy-5,6-dihydrobenzo[b][1]benzazepin-7-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]+	523.184176	219.9
[M+Na]+	545.166118	224.2
[M-H]-	521.169624	223.6
[M+NH4]+	540.210723	223.5
[M+K]+	561.140058	228.3
[M+H-H2O]+	505.174160	212.3
[M+HCOO]-	567.175101	222.5
[M+CH3COO]-	581.190751	243.6
[M+Na-2H]-	543.151566	216.7
[M]+	522.17635142	220.8
[M]-	522.17744858	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.184176

219.9

[M+Na]+

545.166118

224.2

[M-H]-

521.169624

223.6

[M+NH4]+

540.210723

223.5

[M+K]+

561.140058

228.3

[M+H-H2O]+

505.174160

212.3

[M+HCOO]-

567.175101

222.5

[M+CH3COO]-

581.190751

243.6

[M+Na-2H]-

543.151566

216.7

[M]+

522.17635142

220.8

[M]-

522.17744858

220.8

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

2-hydroxyclomipramine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe