CID 50243

68772-44-1

Structural Information

Molecular Formula
C33H30N6O
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+](C6=CC=CC=C64)C)N
InChI
InChI=1S/C33H28N6O/c1-38-19-17-27(18-20-38)35-24-10-7-22(8-11-24)33(40)37-26-14-12-25(13-15-26)36-32-28-5-3-4-6-30(28)39(2)31-21-23(34)9-16-29(31)32/h3-21H,1-2H3,(H3,34,36,37,40)/p+2
InChIKey
QUSKQYORRKZTMK-UHFFFAOYSA-P
Compound name
N-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.2481 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.25538 232.8
[M+Na]+ 549.23732 237.0
[M-H]- 525.24082 243.6
[M+NH4]+ 544.28192 234.2
[M+K]+ 565.21126 217.6
[M+H-H2O]+ 509.24536 222.6
[M+HCOO]- 571.24630 250.9
[M+CH3COO]- 585.26195 246.0
[M+Na-2H]- 547.22277 242.9
[M]+ 526.24755 229.5
[M]- 526.24865 229.5
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.