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]+ 293.174726 166.6
[M+Na]+ 315.156668 172.2
[M-H]- 291.160174 171.3
[M+NH4]+ 310.201273 186.6
[M+K]+ 331.130608 171.1
[M+H-H2O]+ 275.164710 160.4
[M+HCOO]- 337.165651 178.4
[M+CH3COO]- 351.181301 202.6
[M+Na-2H]- 313.142116 170.9
[M]+ 292.16690142 164.3
[M]- 292.16799858 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.