PubChemLite - Hydroxyzine pamoate (ester) (C44H41ClN2O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOCCOC(=O)C2=CC3=CC=CC=C3C(=C2O)CC4=C(C(=CC5=CC=CC=C54)C(=O)O)O)C(C6=CC=CC=C6)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C44H41ClN2O7/c45-33-16-14-30(15-17-33)40(29-8-2-1-3-9-29)47-20-18-46(19-21-47)22-23-53-24-25-54-44(52)39-27-32-11-5-7-13-35(32)37(42(39)49)28-36-34-12-6-4-10-31(34)26-38(41(36)48)43(50)51/h1-17,26-27,40,48-49H,18-25,28H2,(H,50,51)

InChIKey

YENRTVJWRCAGEM-UHFFFAOYSA-N

Compound name

4-[[3-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxycarbonyl]-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-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]+	745.26753	270.4
[M+Na]+	767.24947	269.8
[M-H]-	743.25297	278.1
[M+NH4]+	762.29407	262.2
[M+K]+	783.22341	264.3
[M+H-H2O]+	727.25751	253.6
[M+HCOO]-	789.25845	269.8
[M+CH3COO]-	803.27410	269.6
[M+Na-2H]-	765.23492	265.5
[M]+	744.25970	272.3
[M]-	744.26080	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.26753

270.4

[M+Na]+

767.24947

269.8

[M-H]-

743.25297

278.1

[M+NH4]+

762.29407

262.2

[M+K]+

783.22341

264.3

[M+H-H2O]+

727.25751

253.6

[M+HCOO]-

789.25845

269.8

[M+CH3COO]-

803.27410

269.6

[M+Na-2H]-

765.23492

265.5

[M]+

744.25970

272.3

[M]-

744.26080

272.3

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

Hydroxyzine pamoate (ester)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe