PubChemLite - Diureas (C51H88N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)NCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C51H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-52-50(56)54-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)55-51(57)53-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-45H2,1-2H3,(H2,52,54,56)(H2,53,55,57)

InChIKey

IHBLBMDDUQOYLA-UHFFFAOYSA-N

Compound name

1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)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]+	789.69801	309.9
[M+Na]+	811.67995	319.5
[M+NH4]+	806.72455	308.2
[M+K]+	827.65389	315.9
[M-H]-	787.68345	298.8
[M+Na-2H]-	809.66540	307.0
[M]+	788.69018	308.5
[M]-	788.69128	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.69801

309.9

[M+Na]+

811.67995

319.5

[M+NH4]+

806.72455

308.2

[M+K]+

827.65389

315.9

[M-H]-

787.68345

298.8

[M+Na-2H]-

809.66540

307.0

[M]+

788.69018

308.5

[M]-

788.69128

308.5

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

Diureas

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe