CID 135755595

1,7-naphthalenedisulfonic acid, 6-((4-cyclohexylphenyl)azo)-4-((2,5-dichlorobenzoyl)amino)-5-hydroxy-, disodium salt

Structural Information

Molecular Formula
C29H25Cl2N3O8S2
SMILES
C1CCC(CC1)C2=CC=C(C=C2)N=NC3=C(C4=C(C=CC(=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=C(C=CC(=C5)Cl)Cl)O
InChI
InChI=1S/C29H25Cl2N3O8S2/c30-18-8-11-22(31)20(14-18)29(36)32-23-12-13-24(43(37,38)39)21-15-25(44(40,41)42)27(28(35)26(21)23)34-33-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-16,35H,1-5H2,(H,32,36)(H,37,38,39)(H,40,41,42)
InChIKey
FYCWCJQWYUTPKK-UHFFFAOYSA-N
Compound name
6-[(4-cyclohexylphenyl)diazenyl]-4-[(2,5-dichlorobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

677.046 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.05328 239.1
[M+Na]+ 700.03522 242.5
[M-H]- 676.03872 248.8
[M+NH4]+ 695.07982 239.3
[M+K]+ 716.00916 238.2
[M+H-H2O]+ 660.04326 231.8
[M+HCOO]- 722.04420 237.4
[M+CH3COO]- 736.05985 268.4
[M+Na-2H]- 698.02067 245.1
[M]+ 677.04545 245.2
[M]- 677.04655 245.2
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.