CID 15559627

Hardwickiic acid

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C
InChI
InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)
InChIKey
HHWOKJDCJVESIF-UHFFFAOYSA-N
Compound name
5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

58
Patents

316.20386 Da
Monoisotopic Mass

5.6
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

patents stripe