CID 500894

Methyl (6ar,7s,10as)-7,10a-dimethyl-2-oxo-4,4a,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate

Structural Information

Molecular Formula
C17H22O4
SMILES
C[C@]12CCC[C@]([C@@H]1C=CC3C2=CC(=O)OC3)(C)C(=O)OC
InChI
InChI=1S/C17H22O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t11?,13-,16-,17+/m1/s1
InChIKey
PJRHPFVOCSPNFI-WTVATGNTSA-N
Compound name
methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,4a,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.1518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15908 165.3
[M+Na]+ 313.14102 171.9
[M-H]- 289.14452 170.4
[M+NH4]+ 308.18562 185.5
[M+K]+ 329.11496 170.7
[M+H-H2O]+ 273.14906 159.0
[M+HCOO]- 335.15000 178.5
[M+CH3COO]- 349.16565 202.2
[M+Na-2H]- 311.12647 170.6
[M]+ 290.15125 164.5
[M]- 290.15235 164.5
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.