CID 102582

5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C20H28O3
SMILES
CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O
InChI
InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)
InChIKey
ZQHJXKYYELWEOK-UHFFFAOYSA-N
Compound name
5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

316.20386 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.211136 177.2
[M+Na]+ 339.193078 182.1
[M-H]- 315.196584 182.9
[M+NH4]+ 334.237683 196.2
[M+K]+ 355.167018 178.6
[M+H-H2O]+ 299.201120 171.6
[M+HCOO]- 361.202061 190.3
[M+CH3COO]- 375.217711 205.0
[M+Na-2H]- 337.178526 177.1
[M]+ 316.20331142 173.6
[M]- 316.20440858 173.6
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