CID 14299395

Schembl468415

Structural Information

Molecular Formula
C39H64N4O2
SMILES
CCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)NCCCCCCCCCCCC
InChI
InChI=1S/C39H64N4O2/c1-3-5-7-9-11-13-15-17-19-21-31-40-38(44)42-36-27-23-34(24-28-36)33-35-25-29-37(30-26-35)43-39(45)41-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-33H2,1-2H3,(H2,40,42,44)(H2,41,43,45)
InChIKey
KAPADVRUSRXBCF-UHFFFAOYSA-N
Compound name
1-dodecyl-3-[4-[[4-(dodecylcarbamoylamino)phenyl]methyl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

80
Patents

620.5029 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.51018 265.0
[M+Na]+ 643.49212 258.7
[M-H]- 619.49562 266.7
[M+NH4]+ 638.53672 265.1
[M+K]+ 659.46606 251.2
[M+H-H2O]+ 603.50016 251.5
[M+HCOO]- 665.50110 283.4
[M+CH3COO]- 679.51675 279.3
[M+Na-2H]- 641.47757 258.5
[M]+ 620.50235 270.2
[M]- 620.50345 270.2
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.