CID 413226

6632-76-4

Structural Information

Molecular Formula
C22H16N4O11S3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C22H16N4O11S3/c27-18-11-17(39(32,33)34)9-12-10-19(40(35,36)37)21(22(28)20(12)18)26-25-14-3-1-13(2-4-14)23-24-15-5-7-16(8-6-15)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
TYVGSUNDGUVWQC-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.99774 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.00502 228.9
[M+Na]+ 630.98696 231.6
[M-H]- 606.99046 234.1
[M+NH4]+ 626.03156 228.4
[M+K]+ 646.96090 226.8
[M+H-H2O]+ 590.99500 219.1
[M+HCOO]- 652.99594 235.2
[M+CH3COO]- 667.01159 258.1
[M+Na-2H]- 628.97241 244.2
[M]+ 607.99719 233.7
[M]- 607.99829 233.7
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.