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]+ 841.024476 266.2
[M+Na]+ 863.006418 281.4
[M-H]- 839.009924 271.4
[M+NH4]+ 858.051023 273.7
[M+K]+ 878.980358 266.5
[M+H-H2O]+ 823.014460 253.5
[M+HCOO]- 885.015401 274.6
[M+CH3COO]- 899.031051 277.3
[M+Na-2H]- 860.991866 287.2
[M]+ 840.01665142 307.0
[M]- 840.01774858 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.