CID 3022830

Octadecanoic acid, 2-(2-butoxyethoxy)ethyl ester

Structural Information

Molecular Formula
C26H52O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC
InChI
InChI=1S/C26H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(27)30-25-24-29-23-22-28-21-6-4-2/h3-25H2,1-2H3
InChIKey
JFLVPDTYNNSVGH-UHFFFAOYSA-N
Compound name
2-(2-butoxyethoxy)ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

55
Patents

428.38657 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.39385 219.9
[M+Na]+ 451.37579 218.7
[M-H]- 427.37929 207.9
[M+NH4]+ 446.42039 222.7
[M+K]+ 467.34973 215.1
[M+H-H2O]+ 411.38383 211.1
[M+HCOO]- 473.38477 233.6
[M+CH3COO]- 487.40042 233.6
[M+Na-2H]- 449.36124 215.2
[M]+ 428.38602 224.1
[M]- 428.38712 224.1
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

patents stripe