CID 500893

Methyl (6ar,7s,10ar)-7,10a-dimethyl-2-oxo-1,4,4a,6a,8,9,10,10b-octahydrobenzo[f]isochromene-7-carboxylate

Structural Information

Molecular Formula
C17H24O4
SMILES
C[C@]12CCC[C@]([C@@H]1C=CC3C2CC(=O)OC3)(C)C(=O)OC
InChI
InChI=1S/C17H24O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5-6,11-13H,4,7-10H2,1-3H3/t11?,12?,13-,16-,17+/m1/s1
InChIKey
RSBKJHZOMIPIJN-BLYSBUPQSA-N
Compound name
methyl (6aR,7S,10aR)-7,10a-dimethyl-2-oxo-1,4,4a,6a,8,9,10,10b-octahydrobenzo[f]isochromene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.16745 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 166.6
[M+Na]+ 315.15667 172.2
[M-H]- 291.16017 171.3
[M+NH4]+ 310.20127 186.6
[M+K]+ 331.13061 171.1
[M+H-H2O]+ 275.16471 160.4
[M+HCOO]- 337.16565 178.4
[M+CH3COO]- 351.18130 202.6
[M+Na-2H]- 313.14212 170.9
[M]+ 292.16690 164.3
[M]- 292.16800 164.3
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.