CID 514336

(3,4,5-trimethoxyphenyl) 4-(8-oxo-7-propanoyl-decyl)benzoate

Structural Information

Molecular Formula
C29H38O7
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)OC)OC)OC)C(=O)CC
InChI
InChI=1S/C29H38O7/c1-6-24(30)23(25(31)7-2)13-11-9-8-10-12-20-14-16-21(17-15-20)29(32)36-22-18-26(33-3)28(35-5)27(19-22)34-4/h14-19,23H,6-13H2,1-5H3
InChIKey
VMRDGLTWJLAJSM-UHFFFAOYSA-N
Compound name
(3,4,5-trimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.26175 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.26903 223.5
[M+Na]+ 521.25097 225.8
[M-H]- 497.25447 228.6
[M+NH4]+ 516.29557 229.9
[M+K]+ 537.22491 224.0
[M+H-H2O]+ 481.25901 213.3
[M+HCOO]- 543.25995 240.5
[M+CH3COO]- 557.27560 245.7
[M+Na-2H]- 519.23642 216.7
[M]+ 498.26120 234.6
[M]- 498.26230 234.6
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.