CID 80700

C.i. direct brown 154, disodium salt

Structural Information

Molecular Formula
C33H28N8O6S
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C(=CC(=C4N)N=NC5=CC=C(C=C5)S(=O)(=O)O)C)N
InChI
InChI=1S/C33H28N8O6S/c1-18-16-28(40-37-24-11-13-26(14-12-24)48(45,46)47)30(35)31(29(18)34)41-38-23-9-5-21(6-10-23)20-3-7-22(8-4-20)36-39-25-15-19(2)32(42)27(17-25)33(43)44/h3-17,42H,34-35H2,1-2H3,(H,43,44)(H,45,46,47)
InChIKey
TULWTLIFUVHUDG-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

664.18524 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.19252 256.0
[M+Na]+ 687.17446 255.8
[M+NH4]+ 682.21906 255.0
[M+K]+ 703.14840 251.1
[M-H]- 663.17796 249.0
[M+Na-2H]- 685.15991 271.8
[M]+ 664.18469 253.4
[M]- 664.18579 253.4
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.