CID 81035

2,7-naphthalenedisulfonic acid, 4,4'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(2,1-diazenediyl))bis(3-amino-, sodium salt (1:4)

Structural Information

Molecular Formula
C32H22Cl2N6O12S4
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)Cl)Cl)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H22Cl2N6O12S4/c33-23-11-15(1-7-25(23)37-39-31-21-5-3-19(53(41,42)43)9-17(21)13-27(29(31)35)55(47,48)49)16-2-8-26(24(34)12-16)38-40-32-22-6-4-20(54(44,45)46)10-18(22)14-28(30(32)36)56(50,51)52/h1-14H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
FXVPOIQQSVLCLD-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[4-[(2-amino-3,6-disulfonaphthalen-1-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

879.95557 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.96285 248.3
[M+Na]+ 902.94479 264.2
[M-H]- 878.94829 254.0
[M+NH4]+ 897.98939 256.7
[M+K]+ 918.91873 251.2
[M+H-H2O]+ 862.95283 237.4
[M+HCOO]- 924.95377 257.9
[M+CH3COO]- 938.96942 260.9
[M+Na-2H]- 900.93024 275.7
[M]+ 879.95502 293.0
[M]- 879.95612 293.0
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.