CID 500885

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

Structural Information

Molecular Formula
C18H26O4
SMILES
C[C@]12CCC[C@]([C@@H]1C=CC(=C)[C@@H]2CC(=O)OC)(C)C(=O)OC
InChI
InChI=1S/C18H26O4/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5/h7-8,13-14H,1,6,9-11H2,2-5H3/t13-,14+,17+,18-/m0/s1
InChIKey
AJUGDJQAYHMVHJ-JFTQMJAMSA-N
Compound name
methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.1831 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 170.3
[M+Na]+ 329.17232 176.2
[M-H]- 305.17582 173.9
[M+NH4]+ 324.21692 190.4
[M+K]+ 345.14626 174.3
[M+H-H2O]+ 289.18036 165.4
[M+HCOO]- 351.18130 185.2
[M+CH3COO]- 365.19695 206.2
[M+Na-2H]- 327.15777 171.6
[M]+ 306.18255 170.7
[M]- 306.18365 170.7
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.