CID 500883

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

Structural Information

Molecular Formula
C18H28O4
SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CC(=O)OC)(C)C(=O)OC
InChI
InChI=1S/C18H28O4/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5/h13-14H,1,6-11H2,2-5H3/t13-,14+,17+,18-/m0/s1
InChIKey
PEEWTCSWPSHLQM-JFTQMJAMSA-N
Compound name
methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.19876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 171.7
[M+Na]+ 331.18798 176.6
[M-H]- 307.19148 174.9
[M+NH4]+ 326.23258 191.7
[M+K]+ 347.16192 174.9
[M+H-H2O]+ 291.19602 167.0
[M+HCOO]- 353.19696 185.1
[M+CH3COO]- 367.21261 206.6
[M+Na-2H]- 329.17343 172.1
[M]+ 308.19821 170.7
[M]- 308.19931 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.