CID 12310371

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

Structural Information

Molecular Formula
C20H28O4
SMILES
CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO
InChI
InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)
InChIKey
PHKSUFCCGLWIMC-UHFFFAOYSA-N
Compound name
5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

332.19876 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 180.6
[M+Na]+ 355.187978 185.6
[M-H]- 331.191484 185.3
[M+NH4]+ 350.232583 198.4
[M+K]+ 371.161918 182.4
[M+H-H2O]+ 315.196020 175.1
[M+HCOO]- 377.196961 193.6
[M+CH3COO]- 391.212611 205.2
[M+Na-2H]- 353.173426 181.3
[M]+ 332.19821142 178.9
[M]- 332.19930858 178.9
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