CID 72236

Cibacron brilliant red 3b-a

Structural Information

Molecular Formula
C32H23ClN8O14S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H23ClN8O14S4/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16/h1-15,42H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39)
InChIKey
ZWONWYNZSWOYQC-UHFFFAOYSA-N
Compound name
5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

4667
Patents

905.99054 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.99782 242.7
[M+Na]+ 928.97976 251.4
[M+NH4]+ 924.02436 248.5
[M+K]+ 944.95370 249.9
[M-H]- 904.98326 243.4
[M+Na-2H]- 926.96521 269.9
[M]+ 905.98999 246.8
[M]- 905.99109 246.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe