CID 6412631

59895-79-3

Structural Information

Molecular Formula
C35H23N7O12S4
SMILES
C1=CC(=CC=C1C2=C(N=NC(=N2)C3=CC(=NC=C3)C4=NC(=C(N=N4)C5=CC=C(C=C5)S(=O)(=O)O)C6=CC=C(C=C6)S(=O)(=O)O)C7=CC=C(C=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H23N7O12S4/c43-55(44,45)25-9-1-20(2-10-25)30-32(22-5-13-27(14-6-22)57(49,50)51)39-41-34(37-30)24-17-18-36-29(19-24)35-38-31(21-3-11-26(12-4-21)56(46,47)48)33(40-42-35)23-7-15-28(16-8-23)58(52,53)54/h1-19H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
GDZYAOQRJMFOCJ-UHFFFAOYSA-N
Compound name
4-[3-[2-[5,6-bis(4-sulfophenyl)-1,2,4-triazin-3-yl]pyridin-4-yl]-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

861.02875 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.03603 235.0
[M+Na]+ 884.01797 251.5
[M-H]- 860.02147 232.7
[M+NH4]+ 879.06257 239.9
[M+K]+ 899.99191 226.6
[M+H-H2O]+ 844.02601 218.9
[M+HCOO]- 906.02695 241.6
[M+CH3COO]- 920.04260 244.9
[M+Na-2H]- 882.00342 237.2
[M]+ 861.02820 270.7
[M]- 861.02930 270.7
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

patents stripe