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

170
Patents

410.41238 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.41966 219.0
[M+Na]+ 433.40160 217.6
[M-H]- 409.40510 215.3
[M+NH4]+ 428.44620 220.7
[M+K]+ 449.37554 212.7
[M+H-H2O]+ 393.40964 210.5
[M+HCOO]- 455.41058 232.6
[M+CH3COO]- 469.42623 233.0
[M+Na-2H]- 431.38705 213.6
[M]+ 410.41183 229.8
[M]- 410.41293 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.