CID 135484801

Nsc632484

Structural Information

Molecular Formula
C34H24N4O14S4
SMILES
C1=CC(=C(C=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O14S4/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b2-1+,37-35?,38-36?
InChIKey
MKJGBWBLVSOKBL-IXORUJLASA-N
Compound name
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.0172 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.02448 266.2
[M+Na]+ 863.00642 281.4
[M-H]- 839.00992 271.4
[M+NH4]+ 858.05102 273.7
[M+K]+ 878.98036 266.5
[M+H-H2O]+ 823.01446 253.5
[M+HCOO]- 885.01540 274.6
[M+CH3COO]- 899.03105 277.3
[M+Na-2H]- 860.99187 287.2
[M]+ 840.01665 307.0
[M]- 840.01775 307.0
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.