CID 12312684

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

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CCC=C2C)C(=O)O
InChI
InChI=1S/C20H28O3/c1-14-7-11-20(18(21)22)15(2)5-4-6-17(20)19(14,3)10-8-16-9-12-23-13-16/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20-/m1/s1
InChIKey
AVVOXUZRTCRDLA-SIKIZQCASA-N
Compound name
(4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 177.0
[M+Na]+ 339.19308 182.6
[M-H]- 315.19658 183.1
[M+NH4]+ 334.23768 196.2
[M+K]+ 355.16702 179.6
[M+H-H2O]+ 299.20112 171.3
[M+HCOO]- 361.20206 191.4
[M+CH3COO]- 375.21771 205.3
[M+Na-2H]- 337.17853 177.9
[M]+ 316.20331 175.6
[M]- 316.20441 175.6
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.