CID 385787

Nsc677181

Structural Information

Molecular Formula
C33H30N10O5S2
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NNC3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)NC6=CC=C(C=C6)S(=O)(=O)N=C(N)N)C
InChI
InChI=1S/C33H30N10O5S2/c1-19-18-20(2)37-33(36-19)43-50(47,48)24-16-12-22(13-17-24)40-41-30-25-6-3-4-9-28(25)39-29-26(30)7-5-8-27(29)31(44)38-21-10-14-23(15-11-21)49(45,46)42-32(34)35/h3-18,40H,1-2H3,(H,38,44)(H,39,41)(H4,34,35,42)(H,36,37,43)
InChIKey
RFIKRDGAZUMLKQ-UHFFFAOYSA-N
Compound name
N-[4-(diaminomethylideneamino)sulfonylphenyl]-9-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hydrazinyl]acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.1842 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.19148 254.9
[M+Na]+ 733.17342 266.7
[M-H]- 709.17692 253.8
[M+NH4]+ 728.21802 260.3
[M+K]+ 749.14736 255.1
[M+H-H2O]+ 693.18146 236.6
[M+HCOO]- 755.18240 261.3
[M+CH3COO]- 769.19805 264.3
[M+Na-2H]- 731.15887 277.0
[M]+ 710.18365 301.8
[M]- 710.18475 301.8
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.