CID 159307

Food black 2, li salt

Structural Information

Molecular Formula
C26H19N5O13S4
SMILES
C1=CC(=CC=C1N=NC2=C3C=CC(=CC3=C(C=C2)N=NC4=C(C5=CC(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
DUUHLAZWLLCPSP-UHFFFAOYSA-N
Compound name
6-amino-4-hydroxy-3-[[7-sulfo-4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

603
Patents

736.9862 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.99348 236.9
[M+Na]+ 759.97542 244.1
[M+NH4]+ 755.02002 241.3
[M+K]+ 775.94936 241.9
[M-H]- 735.97892 235.6
[M+Na-2H]- 757.96087 262.2
[M]+ 736.98565 239.5
[M]- 736.98675 239.5
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

patents stripe