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

0
Patents

354.1831 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 188.8
[M+Na]+ 377.17232 191.4
[M-H]- 353.17582 193.8
[M+NH4]+ 372.21692 200.6
[M+K]+ 393.14626 188.3
[M+H-H2O]+ 337.18036 179.5
[M+HCOO]- 399.18130 208.6
[M+CH3COO]- 413.19695 213.5
[M+Na-2H]- 375.15777 188.8
[M]+ 354.18255 192.8
[M]- 354.18365 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.