CID 461192

Benzylbutyrolactone lignan

Structural Information

Molecular Formula
C13H16O4
SMILES
COC1=C(C=C(C=C1)C[C@@H]2CC(=O)OC2)OC
InChI
InChI=1S/C13H16O4/c1-15-11-4-3-9(6-12(11)16-2)5-10-7-13(14)17-8-10/h3-4,6,10H,5,7-8H2,1-2H3/t10-/m1/s1
InChIKey
XGCHNUTYBFDTPY-SNVBAGLBSA-N
Compound name
(4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

236.10486 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 150.3
[M+Na]+ 259.09408 158.1
[M-H]- 235.09758 157.9
[M+NH4]+ 254.13868 168.8
[M+K]+ 275.06802 157.6
[M+H-H2O]+ 219.10212 144.2
[M+HCOO]- 281.10306 173.1
[M+CH3COO]- 295.11871 190.4
[M+Na-2H]- 257.07953 153.5
[M]+ 236.10431 153.8
[M]- 236.10541 153.8
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

patents stripe