CID 24669

C.i. direct black 80

Structural Information

Molecular Formula
C36H26N8O11S3
SMILES
C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=C(C=C2)N)S(=O)(=O)O)N=NC4=C(C=C5C=CC(=CC5=C4O)N=NC6=C(C=C7C=CC(=CC7=C6O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H26N8O11S3/c37-20-3-1-18-13-31(57(50,51)52)33(35(45)26(18)15-20)44-41-23-4-2-19-14-32(58(53,54)55)34(36(46)27(19)16-23)43-40-22-7-5-21(6-8-22)39-42-30-12-11-29(38)25-10-9-24(17-28(25)30)56(47,48)49/h1-17,45-46H,37-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
JUMBKZZUENQUFD-UHFFFAOYSA-N
Compound name
6-amino-3-[[7-[[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

842.0883 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.09558 263.0
[M+Na]+ 865.07752 270.4
[M+NH4]+ 860.12212 268.6
[M+K]+ 881.05146 267.4
[M-H]- 841.08102 263.6
[M+Na-2H]- 863.06297 288.3
[M]+ 842.08775 267.1
[M]- 842.08885 267.1
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.