CID 5745350

53222-75-6

Structural Information

Molecular Formula
C26H28N9O
SMILES
C/C(=N\N=C(N)N)/C1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)NC3=C4C=C(C=CC4=[N+](C=C3)C)N)N
InChI
InChI=1S/C26H27N9O/c1-15(33-34-26(29)30)16-3-6-18(7-4-16)32-25(36)20-9-8-19(14-22(20)28)31-23-11-12-35(2)24-10-5-17(27)13-21(23)24/h3-14H,27H2,1-2H3,(H7,28,29,30,32,33,34,36)/p+1
InChIKey
YUZSEEHYZITWSG-UHFFFAOYSA-O
Compound name
2-amino-4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.24167 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.24895 212.3
[M+Na]+ 505.23089 215.0
[M-H]- 481.23439 222.5
[M+NH4]+ 500.27549 216.9
[M+K]+ 521.20483 205.5
[M+H-H2O]+ 465.23893 202.7
[M+HCOO]- 527.23987 237.5
[M+CH3COO]- 541.25552 258.3
[M+Na-2H]- 503.21634 217.4
[M]+ 482.24112 206.0
[M]- 482.24222 206.0
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.