CID 50247

68772-47-4

Structural Information

Molecular Formula
C34H30N6O2
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+](C6=CC=CC=C64)C)N
InChI
InChI=1S/C34H28N6O2/c1-39-19-5-6-27(21-39)38-34(42)23-11-16-26(17-12-23)37-33(41)22-9-14-25(15-10-22)36-32-28-7-3-4-8-30(28)40(2)31-18-13-24(35)20-29(31)32/h3-21H,35H2,1-2H3,(H-,37,38,41,42)/p+2
InChIKey
DRRVXURPUJXPHE-UHFFFAOYSA-P
Compound name
4-[(2-amino-10-methylacridin-10-ium-9-yl)amino]-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.24304 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.25032 239.1
[M+Na]+ 577.23226 242.3
[M-H]- 553.23576 249.8
[M+NH4]+ 572.27686 239.1
[M+K]+ 593.20620 223.9
[M+H-H2O]+ 537.24030 228.8
[M+HCOO]- 599.24124 256.1
[M+CH3COO]- 613.25689 250.2
[M+Na-2H]- 575.21771 248.0
[M]+ 554.24249 235.9
[M]- 554.24359 235.9
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.