CID 378450

Nsc661051

Structural Information

Molecular Formula
C24H18N4O10S3
SMILES
C1=CC(=CC=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)S(=O)(=O)C3=CC=C(C=C3)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O
InChI
InChI=1S/C24H18N4O10S3/c29-23-11-9-19(40(33,34)35)13-21(23)27-25-15-1-5-17(6-2-15)39(31,32)18-7-3-16(4-8-18)26-28-22-14-20(41(36,37)38)10-12-24(22)30/h1-14,29-30H,(H,33,34,35)(H,36,37,38)
InChIKey
SPQNNDJPYDJQGH-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.0185 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.02578 237.2
[M+Na]+ 641.00772 240.1
[M-H]- 617.01122 246.0
[M+NH4]+ 636.05232 235.9
[M+K]+ 656.98166 234.1
[M+H-H2O]+ 601.01576 225.8
[M+HCOO]- 663.01670 245.9
[M+CH3COO]- 677.03235 259.5
[M+Na-2H]- 638.99317 249.9
[M]+ 618.01795 240.7
[M]- 618.01905 240.7
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.