CID 14237706

Sanshodiol

Structural Information

Molecular Formula
C20H22O6
SMILES
COC1=C(C=CC(=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)O
InChI
InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3
InChIKey
GRYMYKQGSSTJBA-UHFFFAOYSA-N
Compound name
4-[4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.14163 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 181.8
[M+Na]+ 381.13085 193.5
[M+NH4]+ 376.17545 188.6
[M+K]+ 397.10479 192.7
[M-H]- 357.13435 189.5
[M+Na-2H]- 379.11630 184.4
[M]+ 358.14108 185.6
[M]- 358.14218 185.6
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

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