CID 514041

Chembl3248904

Structural Information

Molecular Formula

C₂₁H₃₀O₅

SMILES

CCC(=O)C(CCCCCCCOC1=CC2=C(C=C1)OCO2)C(=O)CC

InChI

InChI=1S/C21H30O5/c1-3-18(22)17(19(23)4-2)10-8-6-5-7-9-13-24-16-11-12-20-21(14-16)26-15-25-20/h11-12,14,17H,3-10,13,15H2,1-2H3

InChIKey

GLUPDSNEUYTBFM-UHFFFAOYSA-N

Compound name

4-[7-(1,3-benzodioxol-5-yloxy)heptyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 362.20932 Da
Monoisotopic Mass: 5.0
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]+	363.21660	193.5
[M+Na]+	385.19854	196.4
[M-H]-	361.20204	197.4
[M+NH4]+	380.24314	205.7
[M+K]+	401.17248	196.0
[M+H-H2O]+	345.20658	186.5
[M+HCOO]-	407.20752	209.6
[M+CH3COO]-	421.22317	217.4
[M+Na-2H]-	383.18399	192.4
[M]+	362.20877	201.1
[M]-	362.20987	201.1

Literature stripe

literature stripe

Patent stripe

patents stripe