CID 2818389

39072-70-3

Structural Information

Molecular Formula
C22H30N4O2
SMILES
C1=CC=C(C=C1)CNC(=O)NCCCCCCNC(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)
InChIKey
KTVATEBHFLZLCI-UHFFFAOYSA-N
Compound name
1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

382.23688 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.244156 192.9
[M+Na]+ 405.226098 192.5
[M-H]- 381.229604 197.5
[M+NH4]+ 400.270703 202.4
[M+K]+ 421.200038 188.1
[M+H-H2O]+ 365.234140 182.3
[M+HCOO]- 427.235081 217.4
[M+CH3COO]- 441.250731 227.9
[M+Na-2H]- 403.211546 196.3
[M]+ 382.23633142 191.7
[M]- 382.23742858 191.7
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

patents stripe