CID 172877259

(1s,4as,5'r,8as)-5'-(3-furyl)-4a,5-dimethyl-spiro[decalin-1,3'-tetrahydrofuran]-2'-one

Structural Information

Molecular Formula
C19H26O3
SMILES
CC1CCC[C@H]2[C@]1(CCC[C@]23C[C@@H](OC3=O)C4=COC=C4)C
InChI
InChI=1S/C19H26O3/c1-13-5-3-6-16-18(13,2)8-4-9-19(16)11-15(22-17(19)20)14-7-10-21-12-14/h7,10,12-13,15-16H,3-6,8-9,11H2,1-2H3/t13?,15-,16+,18+,19+/m1/s1
InChIKey
IJQBMOOYETZNMI-LVGYFPAVSA-N
Compound name
(4aS,5S,5'R,8aS)-5'-(furan-3-yl)-1,8a-dimethylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,3'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1882 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 172.0
[M+Na]+ 325.17742 177.9
[M-H]- 301.18092 182.0
[M+NH4]+ 320.22202 193.0
[M+K]+ 341.15136 175.9
[M+H-H2O]+ 285.18546 166.7
[M+HCOO]- 347.18640 186.1
[M+CH3COO]- 361.20205 183.2
[M+Na-2H]- 323.16287 172.3
[M]+ 302.18765 168.0
[M]- 302.18875 168.0
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.