CID 172689

71002-15-8

Structural Information

Molecular Formula
C33H39ClN8O10S2
SMILES
CCCCCCCCCC1=CC=C(C=C1)OC2=NC(=NC(=N2)NC3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C(=C(N(C4=O)CC)O)C(=O)N)C)Cl
InChI
InChI=1S/C33H39ClN8O10S2/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)52-33-38-31(34)37-32(39-33)36-22-17-23(25(54(49,50)51)18-24(22)53(46,47)48)40-41-27-19(3)26(28(35)43)29(44)42(5-2)30(27)45/h13-18,44H,4-12H2,1-3H3,(H2,35,43)(H,46,47,48)(H,49,50,51)(H,36,37,38,39)
InChIKey
ZGMPQBIFFMHKNK-UHFFFAOYSA-N
Compound name
4-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]-6-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

806.1919 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.19918 242.3
[M+Na]+ 829.18112 248.9
[M+NH4]+ 824.22572 246.4
[M+K]+ 845.15506 246.1
[M-H]- 805.18462 240.6
[M+Na-2H]- 827.16657 264.0
[M]+ 806.19135 244.6
[M]- 806.19245 244.6
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.