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]+ 347.22170 187.7
[M+Na]+ 369.20364 190.6
[M-H]- 345.20714 189.7
[M+NH4]+ 364.24824 200.6
[M+K]+ 385.17758 188.2
[M+H-H2O]+ 329.21168 180.0
[M+HCOO]- 391.21262 205.7
[M+CH3COO]- 405.22827 216.6
[M+Na-2H]- 367.18909 184.0
[M]+ 346.21387 193.4
[M]- 346.21497 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.