CID 5279269

Chembl2297145

Structural Information

Molecular Formula
C45H32O12S2
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C45H32O12S2/c46-42(34-13-5-1-6-14-34)54-38-23-21-32(29-40(38)56-44(48)36-17-9-3-10-18-36)25-27-58(50,51)31-59(52,53)28-26-33-22-24-39(55-43(47)35-15-7-2-8-16-35)41(30-33)57-45(49)37-19-11-4-12-20-37/h1-30H,31H2/b27-25+,28-26+
InChIKey
DSMGXZVEOUAWMG-NBHCHVEOSA-N
Compound name
[2-benzoyloxy-4-[(E)-2-[[(E)-2-(3,4-dibenzoyloxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

828.13354 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.14082 285.8
[M+Na]+ 851.12276 283.0
[M-H]- 827.12626 299.2
[M+NH4]+ 846.16736 275.4
[M+K]+ 867.09670 281.5
[M+H-H2O]+ 811.13080 271.0
[M+HCOO]- 873.13174 290.5
[M+CH3COO]- 887.14739 284.0
[M+Na-2H]- 849.10821 287.5
[M]+ 828.13299 291.8
[M]- 828.13409 291.8
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.