CID 3015301

Isobutyl docosanoate

Structural Information

Molecular Formula
C26H52O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C)C
InChI
InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)28-24-25(2)3/h25H,4-24H2,1-3H3
InChIKey
MLOOWFAQLIBHEP-UHFFFAOYSA-N
Compound name
2-methylpropyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

396.39673 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.404006 215.7
[M+Na]+ 419.385948 214.5
[M-H]- 395.389454 212.3
[M+NH4]+ 414.430553 218.1
[M+K]+ 435.359888 210.3
[M+H-H2O]+ 379.393990 207.5
[M+HCOO]- 441.394931 226.4
[M+CH3COO]- 455.410581 230.8
[M+Na-2H]- 417.371396 209.5
[M]+ 396.39618142 225.4
[M]- 396.39727858 225.4
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

No patent data available for this compound.