CID 66975

2-methoxyethyl stearate

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOC
InChI
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h3-20H2,1-2H3
InChIKey
WWFMRRQOYPKLIM-UHFFFAOYSA-N
Compound name
2-methoxyethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

342.3134 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.320676 195.5
[M+Na]+ 365.302618 196.5
[M-H]- 341.306124 192.9
[M+NH4]+ 360.347223 209.1
[M+K]+ 381.276558 193.6
[M+H-H2O]+ 325.310660 187.9
[M+HCOO]- 387.311601 214.2
[M+CH3COO]- 401.327251 217.2
[M+Na-2H]- 363.288066 193.3
[M]+ 342.31285142 205.4
[M]- 342.31394858 205.4
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