CID 182421

Isoalloalantolactone

Structural Information

Molecular Formula
C15H20O2
SMILES
CC1=CCC[C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C
InChI
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15-/m1/s1
InChIKey
PQRAHHQIYITFCT-QVHKTLOISA-N
Compound name
(3aR,4aR,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

232.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 152.2
[M+Na]+ 255.13555 160.1
[M-H]- 231.13905 157.8
[M+NH4]+ 250.18015 175.2
[M+K]+ 271.10949 156.9
[M+H-H2O]+ 215.14359 147.6
[M+HCOO]- 277.14453 167.7
[M+CH3COO]- 291.16018 192.9
[M+Na-2H]- 253.12100 155.1
[M]+ 232.14578 149.1
[M]- 232.14688 149.1
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.