CID 365428

Nsc633048

Structural Information

Molecular Formula
C33H28ClN9O5S2
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC4=C3N=C5C=C(C=CC5=C4NC6=CC=C(C=C6)S(=O)(=O)N=C(N)N)Cl)C
InChI
InChI=1S/C33H28ClN9O5S2/c1-18-16-19(2)38-33(37-18)43-50(47,48)24-13-9-22(10-14-24)40-31(44)27-5-3-4-26-29(25-15-6-20(34)17-28(25)41-30(26)27)39-21-7-11-23(12-8-21)49(45,46)42-32(35)36/h3-17H,1-2H3,(H,39,41)(H,40,44)(H4,35,36,42)(H,37,38,43)
InChIKey
HIPRVNZZYDXAJO-UHFFFAOYSA-N
Compound name
6-chloro-9-[4-(diaminomethylideneamino)sulfonylanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.13434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.14162 250.9
[M+Na]+ 752.12356 255.8
[M-H]- 728.12706 260.1
[M+NH4]+ 747.16816 245.6
[M+K]+ 768.09750 249.6
[M+H-H2O]+ 712.13160 240.5
[M+HCOO]- 774.13254 256.2
[M+CH3COO]- 788.14819 253.4
[M+Na-2H]- 750.10901 262.9
[M]+ 729.13379 286.7
[M]- 729.13489 286.7
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.