CID 135410621

17785-94-3

Structural Information

Molecular Formula
C28H26N7O3
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC(=N)N
InChI
InChI=1S/C28H25N7O3/c1-35-16-2-3-24(17-35)33-27(38)20-8-10-21(11-9-20)31-25(36)18-4-6-19(7-5-18)26(37)32-22-12-14-23(15-13-22)34-28(29)30/h2-17H,1H3,(H6-,29,30,31,32,33,34,36,37,38)/p+1
InChIKey
WLYGFDRUSMNNGO-UHFFFAOYSA-O
Compound name
4-N-(4-carbamimidamidophenyl)-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

508.20972 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.21700 220.2
[M+Na]+ 531.19894 231.3
[M+NH4]+ 526.24354 224.3
[M+K]+ 547.17288 226.5
[M-H]- 507.20244 230.4
[M+Na-2H]- 529.18439 230.3
[M]+ 508.20917 224.4
[M]- 508.21027 224.4
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.