CID 514335

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

Structural Information

Molecular Formula
C28H36O6
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=CC(=C2)OC)OC)C(=O)CC
InChI
InChI=1S/C28H36O6/c1-5-26(29)25(27(30)6-2)12-10-8-7-9-11-20-13-15-21(16-14-20)28(31)34-24-18-22(32-3)17-23(19-24)33-4/h13-19,25H,5-12H2,1-4H3
InChIKey
WIZXFMKJROMERZ-UHFFFAOYSA-N
Compound name
(3,5-dimethoxyphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.2512 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25848 217.4
[M+Na]+ 491.24042 219.6
[M-H]- 467.24392 222.4
[M+NH4]+ 486.28502 224.9
[M+K]+ 507.21436 217.0
[M+H-H2O]+ 451.24846 207.4
[M+HCOO]- 513.24940 234.6
[M+CH3COO]- 527.26505 239.5
[M+Na-2H]- 489.22587 211.5
[M]+ 468.25065 226.4
[M]- 468.25175 226.4
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.