PubChemLite - Chembl55778 (C33H36N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H36N4O3/c1-34(29-19-11-5-12-20-29)32(39)36(23-27-15-7-3-8-16-27)25-31(38)26-37(24-28-17-9-4-10-18-28)33(40)35(2)30-21-13-6-14-22-30/h3-22,31,38H,23-26H2,1-2H3

InChIKey

LBCWGWBUCZAWSN-UHFFFAOYSA-N

Compound name

1-benzyl-1-[3-[benzyl-[methyl(phenyl)carbamoyl]amino]-2-hydroxypropyl]-3-methyl-3-phenylurea

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	232.9
[M+Na]+	559.26797	229.0
[M-H]-	535.27147	246.2
[M+NH4]+	554.31257	235.8
[M+K]+	575.24191	228.3
[M+H-H2O]+	519.27601	218.9
[M+HCOO]-	581.27695	255.0
[M+CH3COO]-	595.29260	264.2
[M+Na-2H]-	557.25342	231.8
[M]+	536.27820	233.6
[M]-	536.27930	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.28603

232.9

[M+Na]+

559.26797

229.0

[M-H]-

535.27147

246.2

[M+NH4]+

554.31257

235.8

[M+K]+

575.24191

228.3

[M+H-H2O]+

519.27601

218.9

[M+HCOO]-

581.27695

255.0

[M+CH3COO]-

595.29260

264.2

[M+Na-2H]-

557.25342

231.8

[M]+

536.27820

233.6

[M]-

536.27930

233.6

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

Chembl55778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe