CID 108656

Methyl 3-(o-(hexadecyloxy)phenyl)-3-oxopropionate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)CC(=O)OC
InChI
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-25-20-17-16-19-23(25)24(27)22-26(28)29-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3
InChIKey
IPJRKWPQYPZWAJ-UHFFFAOYSA-N
Compound name
methyl 3-(2-hexadecoxyphenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

418.30832 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 212.2
[M+Na]+ 441.297538 213.0
[M-H]- 417.301044 212.8
[M+NH4]+ 436.342143 222.2
[M+K]+ 457.271478 208.9
[M+H-H2O]+ 401.305580 202.9
[M+HCOO]- 463.306521 230.1
[M+CH3COO]- 477.322171 230.3
[M+Na-2H]- 439.282986 208.1
[M]+ 418.30777142 221.6
[M]- 418.30886858 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