CID 33153

25724-54-3

Structural Information

Molecular Formula

C₂₂H₂₆O₄

SMILES

CCC(CCCCOC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2

InChI

InChI=1S/C22H26O4/c1-2-18(17-26-22(24)20-14-7-4-8-15-20)11-9-10-16-25-21(23)19-12-5-3-6-13-19/h3-8,12-15,18H,2,9-11,16-17H2,1H3

InChIKey

CVQOBYGTHWIAGJ-UHFFFAOYSA-N

Compound name

5-(benzoyloxymethyl)heptyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 354.1831 Da
Monoisotopic Mass: 5.5
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]+	355.190376	188.8
[M+Na]+	377.172318	191.4
[M-H]-	353.175824	193.8
[M+NH4]+	372.216923	200.6
[M+K]+	393.146258	188.3
[M+H-H2O]+	337.180360	179.5
[M+HCOO]-	399.181301	208.6
[M+CH3COO]-	413.196951	213.5
[M+Na-2H]-	375.157766	188.8
[M]+	354.18255142	192.8
[M]-	354.18364858	192.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe