CID 502149

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-benzamido-butanediamide

Structural Information

Molecular Formula
C21H36N6O3
SMILES
C1=CC=C(C=C1)C(=O)NC(CC(=O)N)C(=O)NCCCNCCCCNCCCN
InChI
InChI=1S/C21H36N6O3/c22-10-6-13-24-11-4-5-12-25-14-7-15-26-21(30)18(16-19(23)28)27-20(29)17-8-2-1-3-9-17/h1-3,8-9,18,24-25H,4-7,10-16,22H2,(H2,23,28)(H,26,30)(H,27,29)
InChIKey
OPXOSHWCISOZQK-UHFFFAOYSA-N
Compound name
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-benzamidobutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.28488 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.29216 201.2
[M+Na]+ 443.27410 197.8
[M-H]- 419.27760 201.4
[M+NH4]+ 438.31870 207.9
[M+K]+ 459.24804 195.9
[M+H-H2O]+ 403.28214 190.3
[M+HCOO]- 465.28308 223.7
[M+CH3COO]- 479.29873 243.5
[M+Na-2H]- 441.25955 199.1
[M]+ 420.28433 198.2
[M]- 420.28543 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.