PubChemLite - 133336-92-2 (C29H28N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C

InChI

InChI=1S/C29H28N4O2/c1-20-3-11-24(12-4-20)30-28(34)32-26-15-7-22(8-16-26)19-23-9-17-27(18-10-23)33-29(35)31-25-13-5-21(2)6-14-25/h3-18H,19H2,1-2H3,(H2,30,32,34)(H2,31,33,35)

InChIKey

MVFNQVJAYJPMFQ-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-3-[4-[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]phenyl]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]+	465.22850	220.3
[M+Na]+	487.21044	233.6
[M+NH4]+	482.25504	226.6
[M+K]+	503.18438	224.1
[M-H]-	463.21394	230.7
[M+Na-2H]-	485.19589	231.7
[M]+	464.22067	225.1
[M]-	464.22177	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22850

220.3

[M+Na]+

487.21044

233.6

[M+NH4]+

482.25504

226.6

[M+K]+

503.18438

224.1

[M-H]-

463.21394

230.7

[M+Na-2H]-

485.19589

231.7

[M]+

464.22067

225.1

[M]-

464.22177

225.1

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

133336-92-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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