CID 481680

2-(4-methoxyphenyl)ethyl hexadecanoate

Structural Information

Molecular Formula
C25H42O3
SMILES
CCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)OC
InChI
InChI=1S/C25H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(26)28-22-21-23-17-19-24(27-2)20-18-23/h17-20H,3-16,21-22H2,1-2H3
InChIKey
BYRFOXBEOHUKGK-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.3134 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.32068 205.9
[M+Na]+ 413.30262 207.2
[M-H]- 389.30612 206.7
[M+NH4]+ 408.34722 217.3
[M+K]+ 429.27656 202.8
[M+H-H2O]+ 373.31066 196.8
[M+HCOO]- 435.31160 224.8
[M+CH3COO]- 449.32725 225.5
[M+Na-2H]- 411.28807 203.4
[M]+ 390.31285 214.8
[M]- 390.31395 214.8
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.