CID 45359865

5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C20H28O4
SMILES
CC1CC(C2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C)O
InChI
InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)
InChIKey
XWKYXEIGWQYOCY-UHFFFAOYSA-N
Compound name
5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

332.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 179.6
[M+Na]+ 355.187978 185.6
[M-H]- 331.191484 184.7
[M+NH4]+ 350.232583 197.7
[M+K]+ 371.161918 182.5
[M+H-H2O]+ 315.196020 174.5
[M+HCOO]- 377.196961 192.6
[M+CH3COO]- 391.212611 206.5
[M+Na-2H]- 353.173426 179.9
[M]+ 332.19821142 178.4
[M]- 332.19930858 178.4
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