CID 3041077

53416-95-8

Structural Information

Molecular Formula
C28H28N9O
SMILES
CN1C=CC(=NC2=CC(=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=C[N+](=C(N=C4N)N)C)N)C5=C1C=CC(=C5)N
InChI
InChI=1S/C28H27N9O/c1-36-12-11-24(21-13-17(29)5-10-25(21)36)33-19-8-9-20(23(30)14-19)27(38)34-18-6-3-16(4-7-18)22-15-37(2)28(32)35-26(22)31/h3-15H,29H2,1-2H3,(H6,30,31,32,34,35,38)/p+1
InChIKey
ZJNOIFBMPBFPIS-UHFFFAOYSA-O
Compound name
2-amino-4-[(6-amino-1-methylquinolin-4-ylidene)amino]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.24167 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.24895 227.0
[M+Na]+ 529.23089 233.9
[M-H]- 505.23439 237.6
[M+NH4]+ 524.27549 228.3
[M+K]+ 545.20483 220.4
[M+H-H2O]+ 489.23893 215.7
[M+HCOO]- 551.23987 248.0
[M+CH3COO]- 565.25552 256.7
[M+Na-2H]- 527.21634 232.4
[M]+ 506.24112 222.3
[M]- 506.24222 222.3
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.