CID 44152263

Einecs 303-345-8

Structural Information

Molecular Formula
C56H98N8O4
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC(=C(C=C1)C)NC(=O)NCCNC(=O)NC2=C(C=CC(=C2)NC(=O)NCCCCCCCCCCCCCCCCCC)C
InChI
InChI=1S/C56H98N8O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-57-53(65)61-49-39-37-47(3)51(45-49)63-55(67)59-43-44-60-56(68)64-52-46-50(40-38-48(52)4)62-54(66)58-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40,45-46H,5-36,41-44H2,1-4H3,(H2,57,61,65)(H2,58,62,66)(H2,59,63,67)(H2,60,64,68)
InChIKey
UFWQSIAUKNYULV-UHFFFAOYSA-N
Compound name
1-[4-methyl-3-[2-[[2-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]ethylcarbamoylamino]phenyl]-3-octadecylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.7711 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.77838 323.5
[M+Na]+ 969.76032 339.9
[M-H]- 945.76382 327.1
[M+NH4]+ 964.80492 323.2
[M+K]+ 985.73426 335.1
[M+H-H2O]+ 929.76836 318.8
[M+HCOO]- 991.76930 315.2
[M+CH3COO]- 1005.7850 347.4
[M+Na-2H]- 967.74577 303.9
[M]+ 946.77055 306.4
[M]- 946.77165 306.4
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.