CID 109665

68155-68-0

Structural Information

Molecular Formula
C32H24Cl2N10O12S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24Cl2N10O12S4/c33-27-39-29(35-19-7-11-23(12-8-19)57(45,46)47)43-31(41-27)37-21-5-3-17(25(15-21)59(51,52)53)1-2-18-4-6-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-9-13-24(14-10-20)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
OSLLYIQENKMWKD-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
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 241.0
[M+Na]+ 960.97272 256.0
[M-H]- 936.97622 239.1
[M+NH4]+ 956.01732 246.1
[M+K]+ 976.94666 236.4
[M+H-H2O]+ 920.98076 226.2
[M+HCOO]- 982.98170 247.5
[M+CH3COO]- 996.99735 250.6
[M+Na-2H]- 958.95817 253.0
[M]+ 937.98295 278.1
[M]- 937.98405 278.1
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