CID 45360019

(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate

Structural Information

Molecular Formula
C22H22O7
SMILES
COC1C=C(C(C(C1O)OC(=O)C2=CC=CC=C2)O)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3
InChIKey
HITZIDGSAVZVQH-UHFFFAOYSA-N
Compound name
(5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13657 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.143846 191.4
[M+Na]+ 421.125788 195.4
[M-H]- 397.129294 198.0
[M+NH4]+ 416.170393 200.1
[M+K]+ 437.099728 193.0
[M+H-H2O]+ 381.133830 181.9
[M+HCOO]- 443.134771 208.0
[M+CH3COO]- 457.150421 216.6
[M+Na-2H]- 419.111236 190.2
[M]+ 398.13602142 192.8
[M]- 398.13711858 192.8
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.