CID 136086314

Pyridinium, 3-carboxy-1-(4-((4-chloro-3-sulfophenyl)amino)-6-((5-hydroxy-6-((4-methoxy-2-sulfophenyl)azo)-7-sulfo-2-naphthalenyl)amino)-1,3,5-triazin-2-yl)-, inner salt, potassium sodium salt

Structural Information

Molecular Formula
C32H24ClN8O13S3
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)[N+]5=CC=CC(=C5)C(=O)O)NC6=CC(=C(C=C6)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H23ClN8O13S3/c1-54-20-6-9-23(25(14-20)56(48,49)50)39-40-27-26(57(51,52)53)12-17-11-18(4-7-21(17)28(27)42)34-30-36-31(35-19-5-8-22(33)24(13-19)55(45,46)47)38-32(37-30)41-10-2-3-16(15-41)29(43)44/h2-15H,1H3,(H6-,34,35,36,37,38,39,42,43,44,45,46,47,48,49,50,51,52,53)/p+1
InChIKey
TVOUULUATNJUPG-UHFFFAOYSA-O
Compound name
1-[4-(4-chloro-3-sulfoanilino)-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.0314 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.03868 236.1
[M+Na]+ 882.02062 244.6
[M+NH4]+ 877.06522 241.8
[M+K]+ 897.99456 244.0
[M-H]- 858.02412 236.6
[M+Na-2H]- 880.00607 262.0
[M]+ 859.03085 240.0
[M]- 859.03195 240.0
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.