CID 14078079

65615-60-3

Structural Information

Molecular Formula
C40H32O9S
SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)SC3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C40H32O9S/c41-36(27-16-6-1-7-17-27)45-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(46-32)50-31-24-14-5-15-25-31/h1-25,32-35,40H,26H2
InChIKey
LQHXMOXAHUOIQL-UHFFFAOYSA-N
Compound name
(3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.1767 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.18398 253.7
[M+Na]+ 711.16592 268.0
[M+NH4]+ 706.21052 257.5
[M+K]+ 727.13986 258.8
[M-H]- 687.16942 264.8
[M+Na-2H]- 709.15137 265.4
[M]+ 688.17615 259.3
[M]- 688.17725 259.3
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

No patent data available for this compound.