CID 44147819

138816-93-0

Structural Information

Molecular Formula
C34H24N4O20S6
SMILES
C1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O20S6/c39-29-15-25(61(47,48)49)9-19-7-23(59(41,42)43)13-27(33(19)29)37-35-21-5-3-17(31(11-21)63(53,54)55)1-2-18-4-6-22(12-32(18)64(56,57)58)36-38-28-14-24(60(44,45)46)8-20-10-26(62(50,51)52)16-30(40)34(20)28/h1-16,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/b2-1+,37-35?,38-36?
InChIKey
XQTJFYQONHQIQS-IXORUJLASA-N
Compound name
4-hydroxy-5-[[4-[(E)-2-[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.9308 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.9381 261.4
[M+Na]+ 1022.9200 269.1
[M+NH4]+ 1017.9646 266.3
[M+K]+ 1038.8940 268.4
[M-H]- 998.92352 262.0
[M+Na-2H]- 1020.9055 288.5
[M]+ 999.93025 264.9
[M]- 999.93135 264.9
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.