CID 117847

Butyl docosanoate

Structural Information

Molecular Formula
C26H52O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChI
InChI=1S/C26H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27)28-25-6-4-2/h3-25H2,1-2H3
InChIKey
SLUTZBDOCDXRSH-UHFFFAOYSA-N
Compound name
butyl docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

354
Patents

396.39673 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.40401 214.7
[M+Na]+ 419.38595 213.7
[M-H]- 395.38945 211.2
[M+NH4]+ 414.43055 217.1
[M+K]+ 435.35989 209.0
[M+H-H2O]+ 379.39399 206.4
[M+HCOO]- 441.39493 231.5
[M+CH3COO]- 455.41058 230.1
[M+Na-2H]- 417.37140 209.8
[M]+ 396.39618 225.0
[M]- 396.39728 225.0
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