CID 514082

Chembl3248948

Structural Information

Molecular Formula

C₂₂H₃₂O₅

SMILES

CCC(=O)C(CCCCCCOC1=CC=C(C=C1)C(=O)OCC)C(=O)CC

InChI

InChI=1S/C22H32O5/c1-4-20(23)19(21(24)5-2)11-9-7-8-10-16-27-18-14-12-17(13-15-18)22(25)26-6-3/h12-15,19H,4-11,16H2,1-3H3

InChIKey

JROLJFRWNDRJCZ-UHFFFAOYSA-N

Compound name

ethyl 4-(8-oxo-7-propanoyldecoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 376.22498 Da
Monoisotopic Mass: 4.8
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]+	377.23226	195.1
[M+Na]+	399.21420	197.4
[M-H]-	375.21770	196.9
[M+NH4]+	394.25880	206.6
[M+K]+	415.18814	195.4
[M+H-H2O]+	359.22224	187.0
[M+HCOO]-	421.22318	213.0
[M+CH3COO]-	435.23883	221.5
[M+Na-2H]-	397.19965	191.0
[M]+	376.22443	202.7
[M]-	376.22553	202.7

Literature stripe

literature stripe

Patent stripe

patents stripe