CID 169860

37138-25-3

Structural Information

Molecular Formula
C32H24Cl2N10O12S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24Cl2N10O12S4/c33-27-39-29(35-19-3-1-5-23(13-19)57(45,46)47)43-31(41-27)37-21-11-9-17(25(15-21)59(51,52)53)7-8-18-10-12-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-4-2-6-24(14-20)58(48,49)50/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,37,39,41,43)(H2,36,38,40,42,44)
InChIKey
JGHUIKMHFMKGIR-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

937.9835 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.99078 234.9
[M+Na]+ 960.97272 243.8
[M+NH4]+ 956.01732 240.6
[M+K]+ 976.94666 243.1
[M-H]- 936.97622 235.7
[M+Na-2H]- 958.95817 259.7
[M]+ 937.98295 238.8
[M]- 937.98405 238.8
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