CID 22048

Methyl hexacosanoate

Structural Information

Molecular Formula
C27H54O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3
InChIKey
VHUJBYYFFWDLNM-UHFFFAOYSA-N
Compound name
methyl hexacosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

171
Patents

410.41238 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.419656 219.0
[M+Na]+ 433.401598 217.6
[M-H]- 409.405104 215.3
[M+NH4]+ 428.446203 220.7
[M+K]+ 449.375538 212.7
[M+H-H2O]+ 393.409640 210.5
[M+HCOO]- 455.410581 232.6
[M+CH3COO]- 469.426231 233.0
[M+Na-2H]- 431.387046 213.6
[M]+ 410.41183142 229.8
[M]- 410.41292858 229.8
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