CID 50245

68772-46-3

Structural Information

Molecular Formula
C32H30N6O2S
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C6=CC=CC=C64)C)N
InChI
InChI=1S/C32H28N6O2S/c1-37-19-17-25(18-20-37)34-23-12-14-27(15-13-23)41(39,40)36-26-10-8-24(9-11-26)35-32-28-5-3-4-6-30(28)38(2)31-21-22(33)7-16-29(31)32/h3-21,36H,1-2H3,(H2,33,35)/p+2
InChIKey
NCZQCGAFVVSRSG-UHFFFAOYSA-P
Compound name
N-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.2151 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.22238 231.9
[M+Na]+ 585.20432 237.0
[M-H]- 561.20782 242.5
[M+NH4]+ 580.24892 232.6
[M+K]+ 601.17826 217.5
[M+H-H2O]+ 545.21236 223.1
[M+HCOO]- 607.21330 245.8
[M+CH3COO]- 621.22895 248.1
[M+Na-2H]- 583.18977 245.0
[M]+ 562.21455 230.6
[M]- 562.21565 230.6
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

No patent data available for this compound.