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
2
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 245.3
[M+Na]+ 882.02062 260.4
[M-H]- 858.02412 244.4
[M+NH4]+ 877.06522 251.6
[M+K]+ 897.99456 242.1
[M+H-H2O]+ 842.02866 231.0
[M+HCOO]- 904.02960 252.9
[M+CH3COO]- 918.04525 256.2
[M+Na-2H]- 880.00607 263.8
[M]+ 859.03085 293.6
[M]- 859.03195 293.6
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.