CID 514062

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

Structural Information

Molecular Formula
C27H34O6
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC)C(=O)CC
InChI
InChI=1S/C27H34O6/c1-4-25(28)24(26(29)5-2)10-8-6-7-9-19-32-22-13-11-20(12-14-22)27(30)33-23-17-15-21(31-3)16-18-23/h11-18,24H,4-10,19H2,1-3H3
InChIKey
GWWCRIHODQGSQH-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl) 4-(8-oxo-7-propanoyldecoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.23553 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.24281 213.8
[M+Na]+ 477.22475 215.5
[M-H]- 453.22825 218.6
[M+NH4]+ 472.26935 221.5
[M+K]+ 493.19869 213.0
[M+H-H2O]+ 437.23279 203.7
[M+HCOO]- 499.23373 231.3
[M+CH3COO]- 513.24938 235.3
[M+Na-2H]- 475.21020 209.0
[M]+ 454.23498 222.0
[M]- 454.23608 222.0
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.