CID 106577

68092-69-3

Structural Information

Molecular Formula
C45H76N4O2
SMILES
CCCCCC=CCC=CCCCCCCCCNC(=O)NC1=CC(=C(C=C1)C)NC(=O)NCCCCCCCCC=CCC=CCCCCC
InChI
InChI=1S/C45H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46-44(50)48-42-37-36-41(3)43(40-42)49-45(51)47-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36-37,40H,4-11,16-17,22-35,38-39H2,1-3H3,(H2,46,48,50)(H2,47,49,51)
InChIKey
ZBMKZJHIMSXQCB-UHFFFAOYSA-N
Compound name
1-[2-methyl-5-(octadeca-9,12-dienylcarbamoylamino)phenyl]-3-octadeca-9,12-dienylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.5968 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.60408 290.7
[M+Na]+ 727.58602 304.2
[M-H]- 703.58952 284.7
[M+NH4]+ 722.63062 289.1
[M+K]+ 743.55996 299.9
[M+H-H2O]+ 687.59406 287.3
[M+HCOO]- 749.59500 294.2
[M+CH3COO]- 763.61065 295.3
[M+Na-2H]- 725.57147 272.9
[M]+ 704.59625 280.0
[M]- 704.59735 280.0
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.