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]+ 247.13288 153.0
[M+Na]+ 269.11482 161.9
[M-H]- 245.11832 158.9
[M+NH4]+ 264.15942 175.5
[M+K]+ 285.08876 158.8
[M+H-H2O]+ 229.12286 148.7
[M+HCOO]- 291.12380 168.8
[M+CH3COO]- 305.13945 195.6
[M+Na-2H]- 267.10027 155.6
[M]+ 246.12505 151.1
[M]- 246.12615 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.