CID 135484898

Nsc662477

Structural Information

Molecular Formula
C23H18N4O10S3
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H18N4O10S3/c24-15-7-5-13(19(10-15)38(29,30)31)3-4-14-6-8-16(11-20(14)39(32,33)34)26-27-18-12-21(40(35,36)37)17-2-1-9-25-22(17)23(18)28/h1-12,28H,24H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b4-3+,27-26?
InChIKey
CAKVMFFTCADQDH-WQDKTSPNSA-N
Compound name
7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-8-hydroxyquinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.0185 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.02578 231.2
[M+Na]+ 629.00772 234.7
[M-H]- 605.01122 234.0
[M+NH4]+ 624.05232 229.4
[M+K]+ 644.98166 227.7
[M+H-H2O]+ 589.01576 222.2
[M+HCOO]- 651.01670 233.5
[M+CH3COO]- 665.03235 253.9
[M+Na-2H]- 626.99317 243.3
[M]+ 606.01795 233.8
[M]- 606.01905 233.8
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.