CID 490707

Schembl12085592

Structural Information

Molecular Formula
C20H28N6
SMILES
C1=CC(=CC=C1CNCCCCNCC2=CC=C(C=C2)C(=N)N)C(=N)N
InChI
InChI=1S/C20H28N6/c21-19(22)17-7-3-15(4-8-17)13-25-11-1-2-12-26-14-16-5-9-18(10-6-16)20(23)24/h3-10,25-26H,1-2,11-14H2,(H3,21,22)(H3,23,24)
InChIKey
HARPDEQAGKBXBL-UHFFFAOYSA-N
Compound name
4-[[4-[(4-carbamimidoylphenyl)methylamino]butylamino]methyl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

352.23755 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.24483 183.6
[M+Na]+ 375.22677 184.4
[M-H]- 351.23027 188.3
[M+NH4]+ 370.27137 193.6
[M+K]+ 391.20071 179.2
[M+H-H2O]+ 335.23481 173.5
[M+HCOO]- 397.23575 209.0
[M+CH3COO]- 411.25140 232.6
[M+Na-2H]- 373.21222 185.5
[M]+ 352.23700 176.9
[M]- 352.23810 176.9
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

patents stripe