CID 365424

Nsc633044

Structural Information

Molecular Formula
C31H25ClN8O6S2
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C4=C(C5=CC=CC=C5N=C34)NC6=CC=C(C=C6)S(=O)(=O)N=C(N)N)Cl
InChI
InChI=1S/C31H25ClN8O6S2/c1-17-16-26(38-46-17)39-47(42,43)20-12-8-19(9-13-20)36-30(41)23-14-15-24(32)27-28(22-4-2-3-5-25(22)37-29(23)27)35-18-6-10-21(11-7-18)48(44,45)40-31(33)34/h2-16H,1H3,(H,35,37)(H,36,41)(H,38,39)(H4,33,34,40)
InChIKey
ZFWZEUQUNHQPIE-UHFFFAOYSA-N
Compound name
1-chloro-9-[4-(diaminomethylideneamino)sulfonylanilino]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.1027 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.10998 241.8
[M+Na]+ 727.09192 254.0
[M-H]- 703.09542 243.2
[M+NH4]+ 722.13652 248.2
[M+K]+ 743.06586 247.0
[M+H-H2O]+ 687.09996 240.9
[M+HCOO]- 749.10090 249.5
[M+CH3COO]- 763.11655 252.8
[M+Na-2H]- 725.07737 263.5
[M]+ 704.10215 286.9
[M]- 704.10325 286.9
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.