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

615
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 250.8
[M+Na]+ 759.97542 264.7
[M-H]- 735.97892 254.5
[M+NH4]+ 755.02002 257.7
[M+K]+ 775.94936 252.3
[M+H-H2O]+ 719.98346 239.0
[M+HCOO]- 781.98440 259.0
[M+CH3COO]- 796.00005 262.0
[M+Na-2H]- 757.96087 272.8
[M]+ 736.98565 289.9
[M]- 736.98675 289.9
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