PubChemLite - 3,3'-hexamethylenebis(1,1-dibenzylurea) (C36H42N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)NCCCCCCNC(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C36H42N4O2/c41-35(39(27-31-17-7-3-8-18-31)28-32-19-9-4-10-20-32)37-25-15-1-2-16-26-38-36(42)40(29-33-21-11-5-12-22-33)30-34-23-13-6-14-24-34/h3-14,17-24H,1-2,15-16,25-30H2,(H,37,41)(H,38,42)

InChIKey

BCIPPOQLFGYUQQ-UHFFFAOYSA-N

Compound name

1,1-dibenzyl-3-[6-(dibenzylcarbamoylamino)hexyl]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]+	563.33803	240.9
[M+Na]+	585.31997	236.4
[M-H]-	561.32347	252.0
[M+NH4]+	580.36457	242.4
[M+K]+	601.29391	231.4
[M+H-H2O]+	545.32801	226.0
[M+HCOO]-	607.32895	263.2
[M+CH3COO]-	621.34460	265.8
[M+Na-2H]-	583.30542	241.1
[M]+	562.33020	240.9
[M]-	562.33130	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.33803

240.9

[M+Na]+

585.31997

236.4

[M-H]-

561.32347

252.0

[M+NH4]+

580.36457

242.4

[M+K]+

601.29391

231.4

[M+H-H2O]+

545.32801

226.0

[M+HCOO]-

607.32895

263.2

[M+CH3COO]-

621.34460

265.8

[M+Na-2H]-

583.30542

241.1

[M]+

562.33020

240.9

[M]-

562.33130

240.9

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

3,3'-hexamethylenebis(1,1-dibenzylurea)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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