CID 49766655

(4as)-4-[2-(2-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-decalin-2-one

Structural Information

Molecular Formula
C20H30O3
SMILES
CC1C(=O)CC2[C@@](C1(CCC3=CC=CO3)O)(CCCC2(C)C)C
InChI
InChI=1S/C20H30O3/c1-14-16(21)13-17-18(2,3)9-6-10-19(17,4)20(14,22)11-8-15-7-5-12-23-15/h5,7,12,14,17,22H,6,8-11,13H2,1-4H3/t14?,17?,19-,20?/m0/s1
InChIKey
YQSYYGWORQDSNL-PAFZSHDZSA-N
Compound name
(4aS)-4-[2-(furan-2-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 174.7
[M+Na]+ 341.20870 181.7
[M-H]- 317.21220 181.1
[M+NH4]+ 336.25330 196.3
[M+K]+ 357.18264 178.5
[M+H-H2O]+ 301.21674 169.8
[M+HCOO]- 363.21768 188.7
[M+CH3COO]- 377.23333 205.9
[M+Na-2H]- 339.19415 176.8
[M]+ 318.21893 173.5
[M]- 318.22003 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.