CID 5284355

Direct brown 95

Structural Information

Molecular Formula
C31H22N6O9S
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC(=C3O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)O)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C31H22N6O9S/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39/h1-16,38-41H,(H,42,43)(H,44,45,46)
InChIKey
GFYHNSHGXNCVGD-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

752
Patents

654.1169 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.124176 245.7
[M+Na]+ 677.106118 265.0
[M-H]- 653.109624 256.7
[M+NH4]+ 672.150723 260.0
[M+K]+ 693.080058 247.1
[M+H-H2O]+ 637.114160 231.2
[M+HCOO]- 699.115101 261.2
[M+CH3COO]- 713.130751 282.9
[M+Na-2H]- 675.091566 283.3
[M]+ 654.11635142 292.0
[M]- 654.11744858 292.0
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.