PubChemLite - Chembl292234 (C33H36N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)N(CC2=CC=CC=C2)CC(CN(CC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4)O

InChI

InChI=1S/C33H36N4O3/c38-31(25-36(23-29-17-9-3-10-18-29)32(39)34-21-27-13-5-1-6-14-27)26-37(24-30-19-11-4-12-20-30)33(40)35-22-28-15-7-2-8-16-28/h1-20,31,38H,21-26H2,(H,34,39)(H,35,40)

InChIKey

GDCRZMOHWNRLPA-UHFFFAOYSA-N

Compound name

1,3-dibenzyl-1-[3-[benzyl(benzylcarbamoyl)amino]-2-hydroxypropyl]urea

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]+	537.28603	229.9
[M+Na]+	559.26797	225.7
[M-H]-	535.27147	240.5
[M+NH4]+	554.31257	231.7
[M+K]+	575.24191	222.3
[M+H-H2O]+	519.27601	216.1
[M+HCOO]-	581.27695	251.1
[M+CH3COO]-	595.29260	258.4
[M+Na-2H]-	557.25342	230.5
[M]+	536.27820	228.2
[M]-	536.27930	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.28603

229.9

[M+Na]+

559.26797

225.7

[M-H]-

535.27147

240.5

[M+NH4]+

554.31257

231.7

[M+K]+

575.24191

222.3

[M+H-H2O]+

519.27601

216.1

[M+HCOO]-

581.27695

251.1

[M+CH3COO]-

595.29260

258.4

[M+Na-2H]-

557.25342

230.5

[M]+

536.27820

228.2

[M]-

536.27930

228.2

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

Chembl292234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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