CID 14806212

Compound np-025452

Structural Information

Molecular Formula

C₂₀H₂₈O₄

SMILES

CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)O

InChI

InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)

InChIKey

FHQSDRHZGCMBKG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 14
Patents: 332.19876 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	333.206036	179.0
[M+Na]+	355.187978	183.9
[M-H]-	331.191484	184.6
[M+NH4]+	350.232583	197.4
[M+K]+	371.161918	180.7
[M+H-H2O]+	315.196020	174.0
[M+HCOO]-	377.196961	190.9
[M+CH3COO]-	391.212611	208.2
[M+Na-2H]-	353.173426	177.9
[M]+	332.19821142	175.3
[M]-	332.19930858	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe