CID 408832

C.i. direct red 34

Structural Information

Molecular Formula
C34H28N6O9S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)C)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)N
InChI
InChI=1S/C34H28N6O9S3/c1-18-13-20(4-11-29(18)37-39-33-26-8-6-24(50(41,42)43)15-22(26)3-10-28(33)35)21-5-12-30(19(2)14-21)38-40-34-27-9-7-25(51(44,45)46)16-23(27)17-31(32(34)36)52(47,48)49/h3-17H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
OFGVQLJUXSRVEG-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

134
Patents

760.108 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.11528 269.4
[M+Na]+ 783.09722 284.4
[M-H]- 759.10072 273.7
[M+NH4]+ 778.14182 277.1
[M+K]+ 799.07116 271.8
[M+H-H2O]+ 743.10526 255.3
[M+HCOO]- 805.10620 277.9
[M+CH3COO]- 819.12185 280.5
[M+Na-2H]- 781.08267 295.2
[M]+ 760.10745 315.4
[M]- 760.10855 315.4
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.