CID 514334

(3-methoxyphenyl) 4-(8-oxo-7-propanoyl-decyl)benzoate

Structural Information

Molecular Formula
C27H34O5
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)OC)C(=O)CC
InChI
InChI=1S/C27H34O5/c1-4-25(28)24(26(29)5-2)14-9-7-6-8-11-20-15-17-21(18-16-20)27(30)32-23-13-10-12-22(19-23)31-3/h10,12-13,15-19,24H,4-9,11,14H2,1-3H3
InChIKey
AHTRHYUYFTVUFJ-UHFFFAOYSA-N
Compound name
(3-methoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.24063 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.24791 211.1
[M+Na]+ 461.22985 213.0
[M-H]- 437.23335 215.9
[M+NH4]+ 456.27445 219.6
[M+K]+ 477.20379 209.8
[M+H-H2O]+ 421.23789 201.3
[M+HCOO]- 483.23883 228.5
[M+CH3COO]- 497.25448 233.3
[M+Na-2H]- 459.21530 206.2
[M]+ 438.24008 217.9
[M]- 438.24118 217.9
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.