CID 135423193

Direct brown 6

Structural Information

Molecular Formula
C31H22N6O8S
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C(=C(C=C3)O)N=NC4=CC=C(C=C4)S(=O)(=O)O)O)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C31H22N6O8S/c38-27-15-11-23(17-25(27)31(41)42)35-32-20-5-1-18(2-6-20)19-3-7-21(8-4-19)33-36-26-14-16-28(39)29(30(26)40)37-34-22-9-12-24(13-10-22)46(43,44)45/h1-17,38-40H,(H,41,42)(H,43,44,45)
InChIKey
MFKIBHRWIGTPSD-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

368
Patents

638.122 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.12928 244.8
[M+Na]+ 661.11122 255.9
[M+NH4]+ 656.15582 246.6
[M+K]+ 677.08516 248.8
[M-H]- 637.11472 254.8
[M+Na-2H]- 659.09667 256.6
[M]+ 638.12145 249.2
[M]- 638.12255 249.2
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.