CID 171962

Einecs 267-587-5

Structural Information

Molecular Formula
C39H72N4O2
SMILES
CCCCCCCCCCCCCC(C)NC(=O)NC1=C(C(=CC=C1)NC(=O)NC(C)CCCCCCCCCCCCC)C
InChI
InChI=1S/C39H72N4O2/c1-6-8-10-12-14-16-18-20-22-24-26-29-33(3)40-38(44)42-36-31-28-32-37(35(36)5)43-39(45)41-34(4)30-27-25-23-21-19-17-15-13-11-9-7-2/h28,31-34H,6-27,29-30H2,1-5H3,(H2,40,42,44)(H2,41,43,45)
InChIKey
FXELAOIQWZLGSE-UHFFFAOYSA-N
Compound name
1-[2-methyl-3-(pentadecan-2-ylcarbamoylamino)phenyl]-3-pentadecan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.56555 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.57283 277.6
[M+Na]+ 651.55477 290.8
[M-H]- 627.55827 273.7
[M+NH4]+ 646.59937 278.1
[M+K]+ 667.52871 286.9
[M+H-H2O]+ 611.56281 262.8
[M+HCOO]- 673.56375 275.3
[M+CH3COO]- 687.57940 284.9
[M+Na-2H]- 649.54022 261.6
[M]+ 628.56500 268.1
[M]- 628.56610 268.1
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.