CID 25534

C.i. direct blue 80

Structural Information

Molecular Formula
C32H22N4O16S4
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)O)O)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H22N4O16S4/c37-25-11-15(1-7-23(25)33-35-29-21-5-3-19(53(41,42)43)9-17(21)13-27(31(29)39)55(47,48)49)16-2-8-24(26(38)12-16)34-36-30-22-6-4-20(54(44,45)46)10-18(22)14-28(32(30)40)56(50,51)52/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
ADWHYAHVPXIYJU-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[2-hydroxy-4-[3-hydroxy-4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

875
Patents

845.9914 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.99868 268.2
[M+Na]+ 868.98062 283.2
[M-H]- 844.98412 273.4
[M+NH4]+ 864.02522 275.6
[M+K]+ 884.95456 268.9
[M+H-H2O]+ 828.98866 256.4
[M+HCOO]- 890.98960 276.5
[M+CH3COO]- 905.00525 279.1
[M+Na-2H]- 866.96607 289.7
[M]+ 845.99085 307.4
[M]- 845.99195 307.4
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.