CID 14707717

(4ar,5s,6r,8ar)-5,6,8a-trimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)O)C
InChI
InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20+/m1/s1
InChIKey
FEOFLRVZBOQGQA-MPRPZVOOSA-N
Compound name
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 178.9
[M+Na]+ 355.18798 184.5
[M-H]- 331.19148 184.9
[M+NH4]+ 350.23258 197.5
[M+K]+ 371.16192 181.8
[M+H-H2O]+ 315.19602 173.7
[M+HCOO]- 377.19696 192.1
[M+CH3COO]- 391.21261 208.5
[M+Na-2H]- 353.17343 178.7
[M]+ 332.19821 177.3
[M]- 332.19931 177.3
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

No patent data available for this compound.