CID 416093

Brilliant fast blue gg

Structural Information

Molecular Formula
C36H25N5O11S3
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C=C7O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25N5O11S3/c42-32-19-25(54(47,48)49)16-21-15-24(53(44,45)46)18-31(34(21)32)40-38-29-12-13-30(28-9-5-4-8-27(28)29)39-41-35-33(55(50,51)52)17-20-14-23(10-11-26(20)36(35)43)37-22-6-2-1-3-7-22/h1-19,37,42-43H,(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
LINZZVAECORMOM-UHFFFAOYSA-N
Compound name
4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

799.0713 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.07858 272.5
[M+Na]+ 822.06052 287.2
[M-H]- 798.06402 276.7
[M+NH4]+ 817.10512 279.9
[M+K]+ 838.03446 274.5
[M+H-H2O]+ 782.06856 258.1
[M+HCOO]- 844.06950 280.7
[M+CH3COO]- 858.08515 283.3
[M+Na-2H]- 820.04597 295.0
[M]+ 799.07075 316.5
[M]- 799.07185 316.5
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

No patent data available for this compound.