CID 177843266

Dtxsid201369839

Structural Information

Molecular Formula
C27H20Cl3N9O9S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)S(=O)(=O)C=C)Cl)S(=O)(=O)O)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C27H20Cl3N9O9S3/c1-3-49(41,42)16-7-4-14(5-8-16)31-26-33-25(30)34-27(35-26)32-15-6-9-21(50(43,44)45)19(10-15)36-37-23-13(2)38-39(24(23)40)20-11-18(29)22(12-17(20)28)51(46,47)48/h3-12,23H,1H2,2H3,(H,43,44,45)(H,46,47,48)(H2,31,32,33,34,35)
InChIKey
WPLQBGWPWHIJSA-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

814.9612 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.96848 213.3
[M+Na]+ 837.95042 227.3
[M-H]- 813.95392 211.5
[M+NH4]+ 832.99502 218.3
[M+K]+ 853.92436 211.3
[M+H-H2O]+ 797.95846 199.4
[M+HCOO]- 859.95940 220.3
[M+CH3COO]- 873.97505 286.6
[M+Na-2H]- 835.93587 226.5
[M]+ 814.96065 245.4
[M]- 814.96175 245.4
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.