PubChemLite - Dtxsid801343087 (C41H68N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H68N4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-34-43-41(47)45-39-31-27-37(28-32-39)35-36-25-29-38(30-26-36)44-40(46)42-33-23-21-10-8-6-4-2/h25-32H,3-24,33-35H2,1-2H3,(H2,42,44,46)(H2,43,45,47)

InChIKey

AAPWBLIPYUEQPT-UHFFFAOYSA-N

Compound name

1-octadecyl-3-[4-[[4-(octylcarbamoylamino)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]+	649.54152	272.7
[M+Na]+	671.52346	265.4
[M-H]-	647.52696	273.9
[M+NH4]+	666.56806	271.6
[M+K]+	687.49740	257.6
[M+H-H2O]+	631.53150	258.8
[M+HCOO]-	693.53244	290.4
[M+CH3COO]-	707.54809	284.9
[M+Na-2H]-	669.50891	265.3
[M]+	648.53369	278.5
[M]-	648.53479	278.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.54152

272.7

[M+Na]+

671.52346

265.4

[M-H]-

647.52696

273.9

[M+NH4]+

666.56806

271.6

[M+K]+

687.49740

257.6

[M+H-H2O]+

631.53150

258.8

[M+HCOO]-

693.53244

290.4

[M+CH3COO]-

707.54809

284.9

[M+Na-2H]-

669.50891

265.3

[M]+

648.53369

278.5

[M]-

648.53479

278.5

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

Dtxsid801343087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe