CID 72666660

(6-acetyloxy-5-benzoyloxy-4-hydroxy-3-methoxycyclohexen-1-yl)methyl benzoate

Structural Information

Molecular Formula
C24H24O8
SMILES
CC(=O)OC1C(C(C(C=C1COC(=O)C2=CC=CC=C2)OC)O)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C24H24O8/c1-15(25)31-21-18(14-30-23(27)16-9-5-3-6-10-16)13-19(29-2)20(26)22(21)32-24(28)17-11-7-4-8-12-17/h3-13,19-22,26H,14H2,1-2H3
InChIKey
SOXXTQGQIQHKHY-UHFFFAOYSA-N
Compound name
(6-acetyloxy-5-benzoyloxy-4-hydroxy-3-methoxycyclohexen-1-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.14713 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.154406 200.9
[M+Na]+ 463.136348 204.2
[M-H]- 439.139854 208.6
[M+NH4]+ 458.180953 208.3
[M+K]+ 479.110288 203.1
[M+H-H2O]+ 423.144390 190.7
[M+HCOO]- 485.145331 217.7
[M+CH3COO]- 499.160981 226.5
[M+Na-2H]- 461.121796 198.2
[M]+ 440.14658142 204.8
[M]- 440.14767858 204.8
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.