CID 135959446

Sn 6135

Structural Information

Molecular Formula
C29H28N9O3
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)N/C=N/NC(=N)N
InChI
InChI=1S/C29H27N9O3/c1-38-16-2-3-25(17-38)36-28(41)21-8-10-23(11-9-21)34-26(39)19-4-6-20(7-5-19)27(40)35-24-14-12-22(13-15-24)32-18-33-37-29(30)31/h2-18H,1H3,(H7-,30,31,32,33,34,35,36,37,39,40,41)/p+1
InChIKey
SDZUKVQGGNTBFX-UHFFFAOYSA-O
Compound name
4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-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

0
References

0
Patents

550.2315 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.23878 224.1
[M+Na]+ 573.22072 222.7
[M-H]- 549.22422 235.5
[M+NH4]+ 568.26532 223.6
[M+K]+ 589.19466 213.9
[M+H-H2O]+ 533.22876 212.8
[M+HCOO]- 595.22970 249.7
[M+CH3COO]- 609.24535 264.3
[M+Na-2H]- 571.20617 230.8
[M]+ 550.23095 217.8
[M]- 550.23205 217.8
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.