CID 474519

3-oxoalloalatolactone

Structural Information

Molecular Formula
C15H18O3
SMILES
CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1=O)C)OC(=O)C3=C
InChI
InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10,13H,1,4-7H2,2-3H3/t10-,13-,15-/m1/s1
InChIKey
BPLQJGDRWSHVJJ-WDBKCZKBSA-N
Compound name
(3aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

246.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 153.0
[M+Na]+ 269.114818 161.9
[M-H]- 245.118324 158.9
[M+NH4]+ 264.159423 175.5
[M+K]+ 285.088758 158.8
[M+H-H2O]+ 229.122860 148.7
[M+HCOO]- 291.123801 168.8
[M+CH3COO]- 305.139451 195.6
[M+Na-2H]- 267.100266 155.6
[M]+ 246.12505142 151.1
[M]- 246.12614858 151.1
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.