CID 171867

3-butoxypropyl octadecanoate

Structural Information

Molecular Formula
C25H50O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCOCCCC
InChI
InChI=1S/C25H50O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(26)28-24-20-23-27-22-6-4-2/h3-24H2,1-2H3
InChIKey
SSILFVKIBQQZFT-UHFFFAOYSA-N
Compound name
3-butoxypropyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

398.376 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.38328 213.1
[M+Na]+ 421.36522 212.4
[M-H]- 397.36872 209.7
[M+NH4]+ 416.40982 216.1
[M+K]+ 437.33916 208.5
[M+H-H2O]+ 381.37326 204.7
[M+HCOO]- 443.37420 228.0
[M+CH3COO]- 457.38985 228.9
[M+Na-2H]- 419.35067 208.8
[M]+ 398.37545 224.5
[M]- 398.37655 224.5
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