CID 83200

N,n'-bis(beta-(2-heptadecyl-1-imidazolinyl)ethyl)urea

Structural Information

Molecular Formula
C45H88N6O
SMILES
CCCCCCCCCCCCCCCCCC1=NCCN1CCNC(=O)NCCN2CCN=C2CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H88N6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-46-35-39-50(43)41-37-48-45(52)49-38-42-51-40-36-47-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H2,48,49,52)
InChIKey
BUYXMXMAYBANJX-UHFFFAOYSA-N
Compound name
1,3-bis[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.70197 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.70925 290.8
[M+Na]+ 751.69119 281.1
[M-H]- 727.69469 286.2
[M+NH4]+ 746.73579 298.1
[M+K]+ 767.66513 272.2
[M+H-H2O]+ 711.69923 275.1
[M+HCOO]- 773.70017 307.7
[M+CH3COO]- 787.71582 293.6
[M+Na-2H]- 749.67664 276.6
[M]+ 728.70142 300.5
[M]- 728.70252 300.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.