CID 136735977

Direct brown 159

Structural Information

Molecular Formula
C35H24N6O12S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)O)O)O)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C35H24N6O12S2/c42-24-10-11-27(30(44)16-24)39-40-28-17-25(54(48,49)50)13-20-14-31(55(51,52)53)33(34(45)32(20)28)41-37-22-7-3-19(4-8-22)18-1-5-21(6-2-18)36-38-23-9-12-29(43)26(15-23)35(46)47/h1-17,42-45H,(H,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
HKEVWQJUIHMHIH-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[8-[(2,4-dihydroxyphenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.08936 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.096636 273.6
[M+Na]+ 807.078578 285.6
[M-H]- 783.082084 277.5
[M+NH4]+ 802.123183 280.0
[M+K]+ 823.052518 274.3
[M+H-H2O]+ 767.086620 256.8
[M+HCOO]- 829.087561 280.7
[M+CH3COO]- 843.103211 283.3
[M+Na-2H]- 805.064026 301.1
[M]+ 784.08881142 314.7
[M]- 784.08990858 314.7
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.