CID 500895

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

Structural Information

Molecular Formula
C17H20O4
SMILES
C[C@]12CCC[C@]([C@@H]1C=CC3=COC(=O)C=C23)(C)C(=O)OC
InChI
InChI=1S/C17H20O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h5-6,9-10,13H,4,7-8H2,1-3H3/t13-,16-,17+/m1/s1
InChIKey
NNDGDSUOMACMCZ-XYPHTWIQSA-N
Compound name
methyl (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-6a,8,9,10-tetrahydrobenzo[f]isochromene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.13617 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14345 163.3
[M+Na]+ 311.12539 172.0
[M-H]- 287.12889 169.3
[M+NH4]+ 306.16999 183.8
[M+K]+ 327.09933 170.5
[M+H-H2O]+ 271.13343 156.7
[M+HCOO]- 333.13437 179.5
[M+CH3COO]- 347.15002 201.4
[M+Na-2H]- 309.11084 170.5
[M]+ 288.13562 165.4
[M]- 288.13672 165.4
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.