CID 514085

Phenyl 4-(8-oxo-7-propanoyl-decoxy)benzoate

Structural Information

Molecular Formula
C26H32O5
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=CC=C2)C(=O)CC
InChI
InChI=1S/C26H32O5/c1-3-24(27)23(25(28)4-2)14-10-5-6-11-19-30-21-17-15-20(16-18-21)26(29)31-22-12-8-7-9-13-22/h7-9,12-13,15-18,23H,3-6,10-11,14,19H2,1-2H3
InChIKey
DMDSSBNSXNZHGP-UHFFFAOYSA-N
Compound name
phenyl 4-(8-oxo-7-propanoyldecoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.22498 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.23226 207.4
[M+Na]+ 447.21420 208.9
[M-H]- 423.21770 212.0
[M+NH4]+ 442.25880 216.2
[M+K]+ 463.18814 205.7
[M+H-H2O]+ 407.22224 197.5
[M+HCOO]- 469.22318 225.2
[M+CH3COO]- 483.23883 229.1
[M+Na-2H]- 445.19965 203.6
[M]+ 424.22443 213.4
[M]- 424.22553 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.