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 266.1
[M+Na]+ 884.01797 274.8
[M+NH4]+ 879.06257 270.5
[M+K]+ 899.99191 273.9
[M-H]- 860.02147 266.3
[M+Na-2H]- 882.00342 287.4
[M]+ 861.02820 269.1
[M]- 861.02930 269.1
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