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
2
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 244.4
[M+Na]+ 696.11147 245.0
[M-H]- 672.11497 250.9
[M+NH4]+ 691.15607 242.0
[M+K]+ 712.08541 239.5
[M+H-H2O]+ 656.11951 234.6
[M+HCOO]- 718.12045 245.0
[M+CH3COO]- 732.13610 269.8
[M+Na-2H]- 694.09692 255.3
[M]+ 673.12170 245.6
[M]- 673.12280 245.6
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.