CID 3052479

68772-43-0

Structural Information

Molecular Formula
C30H30N6O2
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)NC4=C5C=CC(=CC5=[N+](C=C4)C)N)OC
InChI
InChI=1S/C30H28N6O2/c1-35-15-12-23(13-16-35)32-22-7-4-20(5-8-22)30(37)33-24-9-11-27(29(19-24)38-3)34-26-14-17-36(2)28-18-21(31)6-10-25(26)28/h4-19H,1-3H3,(H3,31,33,34,37)/p+2
InChIKey
RSYAWYBXPAOBBJ-UHFFFAOYSA-P
Compound name
N-[4-[(7-amino-1-methylquinolin-1-ium-4-yl)amino]-3-methoxyphenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.243 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.25028 228.7
[M+Na]+ 529.23222 232.3
[M-H]- 505.23572 239.0
[M+NH4]+ 524.27682 230.3
[M+K]+ 545.20616 214.2
[M+H-H2O]+ 489.24026 219.3
[M+HCOO]- 551.24120 247.6
[M+CH3COO]- 565.25685 242.0
[M+Na-2H]- 527.21767 236.7
[M]+ 506.24245 225.6
[M]- 506.24355 225.6
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

patents stripe