CID 298767

Solidagenone

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1=CC(=O)C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C
InChI
InChI=1S/C20H28O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-13,17,22H,5-6,8-10H2,1-4H3
InChIKey
XDYGCIOWNPNVIH-UHFFFAOYSA-N
Compound name
4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

12
Patents

316.20386 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 173.2
[M+Na]+ 339.19308 181.3
[M-H]- 315.19658 180.2
[M+NH4]+ 334.23768 195.0
[M+K]+ 355.16702 178.0
[M+H-H2O]+ 299.20112 168.2
[M+HCOO]- 361.20206 188.8
[M+CH3COO]- 375.21771 205.5
[M+Na-2H]- 337.17853 176.3
[M]+ 316.20331 173.5
[M]- 316.20441 173.5
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

patents stripe