CID 514341

Methyl 4-(8-oxo-7-propanoyl-decyl)benzoate

Structural Information

Molecular Formula
C21H30O4
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)C(=O)OC)C(=O)CC
InChI
InChI=1S/C21H30O4/c1-4-19(22)18(20(23)5-2)11-9-7-6-8-10-16-12-14-17(15-13-16)21(24)25-3/h12-15,18H,4-11H2,1-3H3
InChIKey
XKESCZLRWOHASW-UHFFFAOYSA-N
Compound name
methyl 4-(8-oxo-7-propanoyldecyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.21442 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 187.7
[M+Na]+ 369.203638 190.6
[M-H]- 345.207144 189.7
[M+NH4]+ 364.248243 200.6
[M+K]+ 385.177578 188.2
[M+H-H2O]+ 329.211680 180.0
[M+HCOO]- 391.212621 205.7
[M+CH3COO]- 405.228271 216.6
[M+Na-2H]- 367.189086 184.0
[M]+ 346.21387142 193.4
[M]- 346.21496858 193.4
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.