CID 166162

Dtxsid90890134

Structural Information

Molecular Formula
C29H19Cl2N5O7S
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)O)Cl)Cl)N
InChI
InChI=1S/C29H19Cl2N5O7S/c30-22-11-16(34-33-15-4-8-25(37)21(10-15)29(39)40)2-5-19(22)20-6-3-17(12-23(20)31)35-36-28-24(32)7-1-14-9-18(44(41,42)43)13-26(38)27(14)28/h1-13,37-38H,32H2,(H,39,40)(H,41,42,43)
InChIKey
INQAGJFFTBASQG-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-chlorophenyl]-3-chlorophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.0382 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.04548 244.8
[M+Na]+ 674.02742 252.0
[M-H]- 650.03092 257.7
[M+NH4]+ 669.07202 246.3
[M+K]+ 690.00136 248.4
[M+H-H2O]+ 634.03546 235.1
[M+HCOO]- 696.03640 255.1
[M+CH3COO]- 710.05205 276.7
[M+Na-2H]- 672.01287 248.9
[M]+ 651.03765 254.1
[M]- 651.03875 254.1
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.