CID 164619410

Boesenmaxane

Structural Information

Molecular Formula
C20H26O3
SMILES
C[C@]12CCCC([C@@H]1CC(=O)C3=C2C[C@H](C3)C4=CCOC4=O)(C)C
InChI
InChI=1S/C20H26O3/c1-19(2)6-4-7-20(3)15-10-12(13-5-8-23-18(13)22)9-14(15)16(21)11-17(19)20/h5,12,17H,4,6-11H2,1-3H3/t12-,17-,20+/m0/s1
InChIKey
HOFGDYNGISNEHI-CYFODOTGSA-N
Compound name
4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 174.5
[M+Na]+ 337.17742 182.2
[M-H]- 313.18092 183.2
[M+NH4]+ 332.22202 197.5
[M+K]+ 353.15136 178.1
[M+H-H2O]+ 297.18546 169.7
[M+HCOO]- 359.18640 189.1
[M+CH3COO]- 373.20205 185.9
[M+Na-2H]- 335.16287 173.7
[M]+ 314.18765 172.2
[M]- 314.18875 172.2
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.