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]+ 339.156376 178.5
[M+Na]+ 361.138318 180.5
[M-H]- 337.141824 184.1
[M+NH4]+ 356.182923 188.7
[M+K]+ 377.112258 177.5
[M+H-H2O]+ 321.146360 168.9
[M+HCOO]- 383.147301 203.7
[M+CH3COO]- 397.162951 227.6
[M+Na-2H]- 359.123766 179.4
[M]+ 338.14855142 170.8
[M]- 338.14964858 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.