CID 96937

73840-15-0

Structural Information

Molecular Formula
C20H42N6O2
SMILES
CCCCNC(=O)NCCCN1CCN(CC1)CCCNC(=O)NCCCC
InChI
InChI=1S/C20H42N6O2/c1-3-5-9-21-19(27)23-11-7-13-25-15-17-26(18-16-25)14-8-12-24-20(28)22-10-6-4-2/h3-18H2,1-2H3,(H2,21,23,27)(H2,22,24,28)
InChIKey
CWZHWSSWOUKCPV-UHFFFAOYSA-N
Compound name
1-butyl-3-[3-[4-[3-(butylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.3369 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34418 201.4
[M+Na]+ 421.32612 198.7
[M-H]- 397.32962 199.4
[M+NH4]+ 416.37072 208.4
[M+K]+ 437.30006 195.9
[M+H-H2O]+ 381.33416 190.5
[M+HCOO]- 443.33510 218.5
[M+CH3COO]- 457.35075 233.9
[M+Na-2H]- 419.31157 200.3
[M]+ 398.33635 199.4
[M]- 398.33745 199.4
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.