CID 514338

M-tolyl 4-(8-oxo-7-propanoyl-decyl)benzoate

Structural Information

Molecular Formula
C27H34O4
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)C)C(=O)CC
InChI
InChI=1S/C27H34O4/c1-4-25(28)24(26(29)5-2)14-9-7-6-8-12-21-15-17-22(18-16-21)27(30)31-23-13-10-11-20(3)19-23/h10-11,13,15-19,24H,4-9,12,14H2,1-3H3
InChIKey
JRBOGBMAMHLUEA-UHFFFAOYSA-N
Compound name
(3-methylphenyl) 4-(8-oxo-7-propanoyldecyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.2457 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.25298 208.2
[M+Na]+ 445.23492 210.3
[M-H]- 421.23842 213.0
[M+NH4]+ 440.27952 217.5
[M+K]+ 461.20886 206.2
[M+H-H2O]+ 405.24296 198.6
[M+HCOO]- 467.24390 225.4
[M+CH3COO]- 481.25955 231.3
[M+Na-2H]- 443.22037 203.1
[M]+ 422.24515 213.5
[M]- 422.24625 213.5
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.