CID 5745352

53290-90-7

Structural Information

Molecular Formula
C28H32N9O
SMILES
CCC[N+]1=C2C=CC(=CC2=C(C=C1)NC3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)/C(=N/N=C(N)N)/C)N)N
InChI
InChI=1S/C28H31N9O/c1-3-13-37-14-12-25(23-15-19(29)6-11-26(23)37)33-21-9-10-22(24(30)16-21)27(38)34-20-7-4-18(5-8-20)17(2)35-36-28(31)32/h4-12,14-16H,3,13,29H2,1-2H3,(H7,30,31,32,34,35,36,38)/p+1
InChIKey
YWPISAREQUHZKJ-UHFFFAOYSA-O
Compound name
2-amino-4-[(6-amino-1-propylquinolin-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

510.27298 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.28026 220.3
[M+Na]+ 533.26220 222.0
[M-H]- 509.26570 230.0
[M+NH4]+ 528.30680 223.6
[M+K]+ 549.23614 212.2
[M+H-H2O]+ 493.27024 210.2
[M+HCOO]- 555.27118 244.7
[M+CH3COO]- 569.28683 263.8
[M+Na-2H]- 531.24765 224.5
[M]+ 510.27243 214.4
[M]- 510.27353 214.4
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.