CID 16077321

Chembl225394

Structural Information

Molecular Formula
C59H52O10S2
SMILES
C1=CC=C(C=C1)COC2=CC(=CC(=C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C5=CC(=C(C(=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI
InChI=1S/C59H52O10S2/c60-70(61,33-31-52-35-54(64-39-46-19-7-1-8-20-46)58(68-43-50-27-15-5-16-28-50)55(36-52)65-40-47-21-9-2-10-22-47)45-71(62,63)34-32-53-37-56(66-41-48-23-11-3-12-24-48)59(69-44-51-29-17-6-18-30-51)57(38-53)67-42-49-25-13-4-14-26-49/h1-38H,39-45H2/b33-31+,34-32+
InChIKey
ILKBEPDBSHWEGE-FMWAKIAMSA-N
Compound name
1,2,3-tris(phenylmethoxy)-5-[(E)-2-[[(E)-2-[3,4,5-tris(phenylmethoxy)phenyl]ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

984.3002 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.30748 318.4
[M+Na]+ 1007.2894 314.0
[M-H]- 983.29292 333.8
[M+NH4]+ 1002.3340 302.1
[M+K]+ 1023.2634 310.2
[M+H-H2O]+ 967.29746 298.6
[M+HCOO]- 1029.2984 322.6
[M+CH3COO]- 1043.3141 307.0
[M+Na-2H]- 1005.2749 318.8
[M]+ 984.29965 322.9
[M]- 984.30075 322.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.