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

1
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

literature stripe

Patent stripe

patents stripe