CID 169876

Trimethyloloctadecylurea

Structural Information

Molecular Formula

C₂₂H₄₆N₂O₄

SMILES

CCCCCCCCCCCCCCCCCCN(CO)C(=O)N(CO)CO

InChI

InChI=1S/C22H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-25)22(28)24(20-26)21-27/h25-27H,2-21H2,1H3

InChIKey

WYFIXSDBJXLLNW-UHFFFAOYSA-N

Compound name

1,1,3-tris(hydroxymethyl)-3-octadecylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 402.34576 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

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]+	403.353036	210.1
[M+Na]+	425.334978	207.8
[M-H]-	401.338484	205.9
[M+NH4]+	420.379583	224.6
[M+K]+	441.308918	205.7
[M+H-H2O]+	385.343020	201.4
[M+HCOO]-	447.343961	227.5
[M+CH3COO]-	461.359611	230.5
[M+Na-2H]-	423.320426	205.1
[M]+	402.34521142	216.7
[M]-	402.34630858	216.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe