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 252.6
[M+Na]+ 868.98062 260.0
[M+NH4]+ 864.02522 257.3
[M+K]+ 884.95456 259.0
[M-H]- 844.98412 252.2
[M+Na-2H]- 866.96607 279.4
[M]+ 845.99085 255.7
[M]- 845.99195 255.7
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.