CID 165362630

C.i. acid brown 237

Structural Information

Molecular Formula
C38H28N8O15S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C=CC(=C5O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N8O15S4/c47-33-17-15-30(63(53,54)55)21-32(33)45-44-31-16-18-34(48)37(38(31)49)46-43-28-6-4-23(36(20-28)65(59,60)61)2-1-22-3-5-27(19-35(22)64(56,57)58)42-41-25-9-7-24(8-10-25)39-40-26-11-13-29(14-12-26)62(50,51)52/h1-21,47-49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b2-1+,40-39?,42-41?,45-44?,46-43?
InChIKey
ASUMEJJIGSBCML-VGWKWNIPSA-N
Compound name
2-[(E)-2-[4-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

964.0557 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.06298 274.1
[M+Na]+ 987.04492 281.9
[M+NH4]+ 982.08952 280.0
[M+K]+ 1003.0189 278.1
[M-H]- 963.04842 274.9
[M+Na-2H]- 985.03037 302.3
[M]+ 964.05515 278.7
[M]- 964.05625 278.7
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.