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 261.0
[M+Na]+ 711.16592 258.7
[M-H]- 687.16942 276.2
[M+NH4]+ 706.21052 255.1
[M+K]+ 727.13986 258.0
[M+H-H2O]+ 671.17396 245.9
[M+HCOO]- 733.17490 268.9
[M+CH3COO]- 747.19055 267.9
[M+Na-2H]- 709.15137 256.2
[M]+ 688.17615 263.3
[M]- 688.17725 263.3
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.