CID 5478978

Chembl477939

Structural Information

Molecular Formula
C20H24O4
SMILES
C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CC(=O)C4=COC=C4)C(=O)OC2
InChI
InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3/t15-,17-,19+,20-/m1/s1
InChIKey
MMJRZYRMOZZOKA-WSTLGDPDSA-N
Compound name
(1R,2R,6R,7R)-2-[2-(furan-3-yl)-2-oxoethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.16745 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 176.3
[M+Na]+ 351.15667 181.1
[M-H]- 327.16017 184.8
[M+NH4]+ 346.20127 194.4
[M+K]+ 367.13061 179.2
[M+H-H2O]+ 311.16471 169.5
[M+HCOO]- 373.16565 187.8
[M+CH3COO]- 387.18130 186.3
[M+Na-2H]- 349.14212 177.7
[M]+ 328.16690 172.9
[M]- 328.16800 172.9
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.