PubChemLite - Ec 429-380-1 (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	214.3
[M+Na]+	487.21044	216.7
[M-H]-	463.21394	226.1
[M+NH4]+	482.25504	220.3
[M+K]+	503.18438	210.6
[M+H-H2O]+	447.21848	201.9
[M+HCOO]-	509.21942	238.4
[M+CH3COO]-	523.23507	245.6
[M+Na-2H]-	485.19589	216.5
[M]+	464.22067	211.9
[M]-	464.22177	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22850

214.3

[M+Na]+

487.21044

216.7

[M-H]-

463.21394

226.1

[M+NH4]+

482.25504

220.3

[M+K]+

503.18438

210.6

[M+H-H2O]+

447.21848

201.9

[M+HCOO]-

509.21942

238.4

[M+CH3COO]-

523.23507

245.6

[M+Na-2H]-

485.19589

216.5

[M]+

464.22067

211.9

[M]-

464.22177

211.9

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

Ec 429-380-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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