CID 135802262

Einecs 277-369-1

Structural Information

Molecular Formula
C25H18N6O16S2
SMILES
C1=C(C=C(C(=C1N=NC2=C(C=C(C(=C2)CC3=CC(=C(C=C3O)O)N=NC4=C(C(=CC(=C4)S(=O)(=O)O)[N+](=O)[O-])O)O)O)O)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C25H18N6O16S2/c32-20-8-22(34)14(26-28-16-4-12(48(42,43)44)6-18(24(16)36)30(38)39)2-10(20)1-11-3-15(23(35)9-21(11)33)27-29-17-5-13(49(45,46)47)7-19(25(17)37)31(40)41/h2-9,32-37H,1H2,(H,42,43,44)(H,45,46,47)
InChIKey
VOHWVFVKUOSUTA-UHFFFAOYSA-N
Compound name
3-[[5-[[2,4-dihydroxy-5-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]phenyl]methyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

722.0221 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.02938 229.2
[M+Na]+ 745.01132 234.9
[M+NH4]+ 740.05592 234.1
[M+K]+ 760.98526 233.8
[M-H]- 721.01482 227.9
[M+Na-2H]- 742.99677 258.2
[M]+ 722.02155 232.2
[M]- 722.02265 232.2
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.