PubChemLite - Urea, n,n''-[1,3-phenylenebis(methylene)]bis[n'-octadecyl- (C46H86N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)NCC1=CC(=CC=C1)CNC(=O)NCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C46H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47-45(51)49-41-43-36-35-37-44(40-43)42-50-46(52)48-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40H,3-34,38-39,41-42H2,1-2H3,(H2,47,49,51)(H2,48,50,52)

InChIKey

TXKQSSAYIWLRIG-UHFFFAOYSA-N

Compound name

1-octadecyl-3-[[3-[(octadecylcarbamoylamino)methyl]phenyl]methyl]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]+	727.68233	302.2
[M+Na]+	749.66427	313.3
[M-H]-	725.66777	292.1
[M+NH4]+	744.70887	299.0
[M+K]+	765.63821	310.8
[M+H-H2O]+	709.67231	298.6
[M+HCOO]-	771.67325	301.7
[M+CH3COO]-	785.68890	301.2
[M+Na-2H]-	747.64972	282.0
[M]+	726.67450	292.3
[M]-	726.67560	292.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.68233

302.2

[M+Na]+

749.66427

313.3

[M-H]-

725.66777

292.1

[M+NH4]+

744.70887

299.0

[M+K]+

765.63821

310.8

[M+H-H2O]+

709.67231

298.6

[M+HCOO]-

771.67325

301.7

[M+CH3COO]-

785.68890

301.2

[M+Na-2H]-

747.64972

282.0

[M]+

726.67450

292.3

[M]-

726.67560

292.3

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

Urea, n,n''-[1,3-phenylenebis(methylene)]bis[n'-octadecyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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