CID 16076102

Chembl213199

Structural Information

Molecular Formula

C₁₉H₂₄O₄

SMILES

COC1=CC=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3

InChI

InChI=1S/C19H24O4/c1-22-17-8-6-14(7-9-17)10-11-19(15-4-2-3-5-15)13-16(20)12-18(21)23-19/h6-9,15H,2-5,10-13H2,1H3

InChIKey

AWMUXLWCBSRWHP-UHFFFAOYSA-N

Compound name

6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 316.16745 Da
Monoisotopic Mass: 3.8
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]+	317.174726	174.4
[M+Na]+	339.156668	179.2
[M-H]-	315.160174	183.9
[M+NH4]+	334.201273	190.7
[M+K]+	355.130608	176.9
[M+H-H2O]+	299.164710	167.1
[M+HCOO]-	361.165651	192.4
[M+CH3COO]-	375.181301	204.3
[M+Na-2H]-	337.142116	174.7
[M]+	316.16690142	172.7
[M]-	316.16799858	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe