CID 41518

Methyl octacosanoate

Structural Information

Molecular Formula
C29H58O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C29H58O2/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(30)31-2/h3-28H2,1-2H3
InChIKey
ZKHOYAKAFALNQD-UHFFFAOYSA-N
Compound name
methyl octacosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

170
Patents

438.4437 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.45098 227.6
[M+Na]+ 461.43292 225.4
[M-H]- 437.43642 223.5
[M+NH4]+ 456.47752 227.9
[M+K]+ 477.40686 219.9
[M+H-H2O]+ 421.44096 218.7
[M+HCOO]- 483.44190 239.1
[M+CH3COO]- 497.45755 238.7
[M+Na-2H]- 459.41837 221.2
[M]+ 438.44315 239.1
[M]- 438.44425 239.1
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