CID 135959444

Chembl3230654

Structural Information

Molecular Formula
C30H29N8O3
SMILES
C/C(=N\NC(=N)N)/C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=CC=C4)C
InChI
InChI=1S/C30H28N8O3/c1-19(36-37-30(31)32)20-9-13-24(14-10-20)33-27(39)21-5-7-22(8-6-21)28(40)34-25-15-11-23(12-16-25)29(41)35-26-4-3-17-38(2)18-26/h3-18H,1-2H3,(H6-,31,32,33,34,35,36,37,39,40,41)/p+1
InChIKey
GEWOYGQRGYOSOB-UHFFFAOYSA-O
Compound name
1-N-[4-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.23627 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24355 229.2
[M+Na]+ 572.22549 227.7
[M-H]- 548.22899 240.5
[M+NH4]+ 567.27009 228.8
[M+K]+ 588.19943 218.9
[M+H-H2O]+ 532.23353 218.1
[M+HCOO]- 594.23447 252.5
[M+CH3COO]- 608.25012 262.7
[M+Na-2H]- 570.21094 233.1
[M]+ 549.23572 223.1
[M]- 549.23682 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.