CID 162256

Direct violet 48

Structural Information

Molecular Formula
C34H29N7O14S4
SMILES
CNS(=O)(=O)C1=CC(=C(C=C1)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)S(=O)(=O)NC)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H29N7O14S4/c1-35-56(46,47)21-5-9-27(42)25(15-21)38-40-31-29(58(50,51)52)13-17-11-19(3-7-23(17)33(31)44)37-20-4-8-24-18(12-20)14-30(59(53,54)55)32(34(24)45)41-39-26-16-22(6-10-28(26)43)57(48,49)36-2/h3-16,35-37,42-45H,1-2H3,(H,50,51,52)(H,53,54,55)
InChIKey
XVOQVFIKRANUSY-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[[2-hydroxy-5-(methylsulfamoyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]amino]-3-[[2-hydroxy-5-(methylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

887.06555 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.07283 286.3
[M+Na]+ 910.05477 300.6
[M-H]- 886.05827 291.4
[M+NH4]+ 905.09937 293.8
[M+K]+ 926.02871 288.7
[M+H-H2O]+ 870.06281 273.8
[M+HCOO]- 932.06375 294.1
[M+CH3COO]- 946.07940 296.2
[M+Na-2H]- 908.04022 312.0
[M]+ 887.06500 329.7
[M]- 887.06610 329.7
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.