CID 483685

4-carbamimidoyl-n-[[(4-carbamimidoylbenzoyl)amino]methyl]benzamide

Structural Information

Molecular Formula
C17H18N6O2
SMILES
C1=CC(=CC=C1C(=N)N)C(=O)NCNC(=O)C2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C17H18N6O2/c18-14(19)10-1-5-12(6-2-10)16(24)22-9-23-17(25)13-7-3-11(4-8-13)15(20)21/h1-8H,9H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
ZTMXIVOMDMTENP-UHFFFAOYSA-N
Compound name
4-carbamimidoyl-N-[[(4-carbamimidoylbenzoyl)amino]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1491 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15638 178.5
[M+Na]+ 361.13832 180.5
[M-H]- 337.14182 184.1
[M+NH4]+ 356.18292 188.7
[M+K]+ 377.11226 177.5
[M+H-H2O]+ 321.14636 168.9
[M+HCOO]- 383.14730 203.7
[M+CH3COO]- 397.16295 227.6
[M+Na-2H]- 359.12377 179.4
[M]+ 338.14855 170.8
[M]- 338.14965 170.8
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.