CID 500882

Methyl (1s,4as,5r,8ar)-5-(2-methoxy-2-oxo-ethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2h-naphthalene-1-carboxylate

Structural Information

Molecular Formula
C17H24O5
SMILES
C[C@]12CCC[C@]([C@@H]1C=CC(=O)[C@@H]2CC(=O)OC)(C)C(=O)OC
InChI
InChI=1S/C17H24O5/c1-16-8-5-9-17(2,15(20)22-4)13(16)7-6-12(18)11(16)10-14(19)21-3/h6-7,11,13H,5,8-10H2,1-4H3/t11-,13+,16+,17-/m0/s1
InChIKey
MCDOLXWSXGKCKB-AADNMHCOSA-N
Compound name
methyl (1S,4aS,5R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.16238 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16966 168.6
[M+Na]+ 331.15160 174.8
[M-H]- 307.15510 172.3
[M+NH4]+ 326.19620 188.5
[M+K]+ 347.12554 173.8
[M+H-H2O]+ 291.15964 163.8
[M+HCOO]- 353.16058 184.0
[M+CH3COO]- 367.17623 205.4
[M+Na-2H]- 329.13705 170.7
[M]+ 308.16183 170.2
[M]- 308.16293 170.2
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.