CID 461956

Chembl367047

Structural Information

Molecular Formula
C19H18O5
SMILES
C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H18O5/c20-15-3-1-2-12(7-15)8-16-14(10-22-19(16)21)6-13-4-5-17-18(9-13)24-11-23-17/h1-5,7,9,14,16,20H,6,8,10-11H2/t14-,16+/m0/s1
InChIKey
GMRHKMDIBNFPHY-GOEBONIOSA-N
Compound name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.11542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 173.2
[M+Na]+ 349.10464 180.6
[M-H]- 325.10814 184.9
[M+NH4]+ 344.14924 187.0
[M+K]+ 365.07858 179.7
[M+H-H2O]+ 309.11268 168.0
[M+HCOO]- 371.11362 191.1
[M+CH3COO]- 385.12927 185.2
[M+Na-2H]- 347.09009 174.6
[M]+ 326.11487 175.8
[M]- 326.11597 175.8
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

No patent data available for this compound.