CID 171117852

18-oxo-cleroda-3,13-dien-16,15-olide

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C=O)C
InChI
InChI=1S/C20H28O3/c1-14-7-9-20(3)16(12-21)5-4-6-17(20)19(14,2)10-8-15-11-18(22)23-13-15/h5,11-12,14,17H,4,6-10,13H2,1-3H3/t14-,17-,19+,20+/m1/s1
InChIKey
WDNSQJUSURKLDG-JBCDFXQESA-N
Compound name
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 175.0
[M+Na]+ 339.19308 181.6
[M-H]- 315.19658 182.5
[M+NH4]+ 334.23768 195.2
[M+K]+ 355.16702 178.4
[M+H-H2O]+ 299.20112 169.2
[M+HCOO]- 361.20206 190.7
[M+CH3COO]- 375.21771 207.8
[M+Na-2H]- 337.17853 176.1
[M]+ 316.20331 174.3
[M]- 316.20441 174.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.