CID 98593

52244-81-2

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CC(=O)OC
InChI
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-24-19-17-23(18-20-24)25(27)22-26(28)29-2/h17-20H,3-16,21-22H2,1-2H3
InChIKey
HQLVFFFDPGVGHG-UHFFFAOYSA-N
Compound name
methyl 3-(4-hexadecoxyphenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

418.30832 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 212.2
[M+Na]+ 441.29754 213.0
[M-H]- 417.30104 212.8
[M+NH4]+ 436.34214 222.2
[M+K]+ 457.27148 208.9
[M+H-H2O]+ 401.30558 202.9
[M+HCOO]- 463.30652 230.1
[M+CH3COO]- 477.32217 230.3
[M+Na-2H]- 439.28299 208.1
[M]+ 418.30777 221.6
[M]- 418.30887 221.6
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.