CID 136084214

Supranol brilliant red 3b

Structural Information

Molecular Formula
C30H31N3O9S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=C(C=C4)C5CCCCC5)C)S(=O)(=O)O
InChI
InChI=1S/C30H31N3O9S3/c1-18-8-11-23(12-9-18)43(35,36)33-26-17-24(44(37,38)39)15-22-16-27(45(40,41)42)29(30(34)28(22)26)32-31-25-13-10-21(14-19(25)2)20-6-4-3-5-7-20/h8-17,20,33-34H,3-7H2,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKey
JYJOTMJHHYEPIA-UHFFFAOYSA-N
Compound name
3-[(4-cyclohexyl-2-methylphenyl)diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.12225 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.12953 238.1
[M+Na]+ 696.11147 245.7
[M+NH4]+ 691.15607 240.2
[M+K]+ 712.08541 238.2
[M-H]- 672.11497 242.2
[M+Na-2H]- 694.09692 246.1
[M]+ 673.12170 241.4
[M]- 673.12280 241.4
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.