CID 385791

Nsc677185

Structural Information

Molecular Formula
C31H27N9O6S2
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC4=C(C5=CC=CC=C5N=C43)NNC6=CC=C(C=C6)S(=O)(=O)N=C(N)N
InChI
InChI=1S/C31H27N9O6S2/c1-18-17-27(38-46-18)39-47(42,43)21-13-9-19(10-14-21)34-30(41)25-7-4-6-24-28(25)35-26-8-3-2-5-23(26)29(24)37-36-20-11-15-22(16-12-20)48(44,45)40-31(32)33/h2-17,36H,1H3,(H,34,41)(H,35,37)(H,38,39)(H4,32,33,40)
InChIKey
BTTGSRJMRZIDSQ-UHFFFAOYSA-N
Compound name
9-[2-[4-(diaminomethylideneamino)sulfonylphenyl]hydrazinyl]-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

685.1526 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.15988 257.1
[M+Na]+ 708.14182 268.2
[M-H]- 684.14532 257.7
[M+NH4]+ 703.18642 263.0
[M+K]+ 724.11576 262.9
[M+H-H2O]+ 668.14986 240.7
[M+HCOO]- 730.15080 263.8
[M+CH3COO]- 744.16645 266.8
[M+Na-2H]- 706.12727 278.2
[M]+ 685.15205 302.9
[M]- 685.15315 302.9
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.