CID 168759

Pluviatolide

Structural Information

Molecular Formula
C20H20O6
SMILES
COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1
InChIKey
OCTZTNYFALPGHW-LSDHHAIUSA-N
Compound name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

5
Patents

356.12598 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 180.7
[M+Na]+ 379.11520 188.2
[M-H]- 355.11870 192.6
[M+NH4]+ 374.15980 193.4
[M+K]+ 395.08914 187.9
[M+H-H2O]+ 339.12324 175.5
[M+HCOO]- 401.12418 198.3
[M+CH3COO]- 415.13983 192.4
[M+Na-2H]- 377.10065 181.1
[M]+ 356.12543 185.5
[M]- 356.12653 185.5
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

patents stripe