CID 189066

Solidagenone

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(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/t17-,19-,20+/m0/s1
InChIKey
XDYGCIOWNPNVIH-YSIASYRMSA-N
Compound name
(4R,4aS,8aS)-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

14
References

10
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.