CID 15627500

Cascarillone

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1CCC2(C(CC(=O)CC2C1(C)CCC3=COC=C3)C)C
InChI
InChI=1S/C20H30O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10,13-15,18H,5-6,8-9,11-12H2,1-4H3
InChIKey
SXSAPQYSINCHJK-UHFFFAOYSA-N
Compound name
8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.22458 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 173.2
[M+Na]+ 325.21380 179.6
[M-H]- 301.21730 180.6
[M+NH4]+ 320.25840 194.1
[M+K]+ 341.18774 176.4
[M+H-H2O]+ 285.22184 167.4
[M+HCOO]- 347.22278 188.5
[M+CH3COO]- 361.23843 206.4
[M+Na-2H]- 323.19925 174.0
[M]+ 302.22403 171.7
[M]- 302.22513 171.7
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.