CID 387063

Nsc680453

Structural Information

Molecular Formula
C30H23N5O7S2
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)NC6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C30H23N5O7S2/c1-18-17-27(34-42-18)35-43(37,38)21-13-9-19(10-14-21)31-28-23-5-2-3-8-26(23)33-29-24(28)6-4-7-25(29)30(36)32-20-11-15-22(16-12-20)44(39,40)41/h2-17H,1H3,(H,31,33)(H,32,36)(H,34,35)(H,39,40,41)
InChIKey
DWOHKJQKXXYSIY-UHFFFAOYSA-N
Compound name
4-[[9-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]acridine-4-carbonyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.1039 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.11118 237.4
[M+Na]+ 652.09312 243.8
[M-H]- 628.09662 248.4
[M+NH4]+ 647.13772 236.7
[M+K]+ 668.06706 239.5
[M+H-H2O]+ 612.10116 228.6
[M+HCOO]- 674.10210 246.5
[M+CH3COO]- 688.11775 242.6
[M+Na-2H]- 650.07857 247.9
[M]+ 629.10335 243.9
[M]- 629.10445 243.9
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.