CID 41517

Methyl heptacosanoate

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C28H56O2/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)30-2/h3-27H2,1-2H3
InChIKey
SCVPLVIKFSVDDH-UHFFFAOYSA-N
Compound name
methyl heptacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

424.42804 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.43532 223.3
[M+Na]+ 447.41726 221.5
[M-H]- 423.42076 219.4
[M+NH4]+ 442.46186 224.3
[M+K]+ 463.39120 216.3
[M+H-H2O]+ 407.42530 214.6
[M+HCOO]- 469.42624 235.8
[M+CH3COO]- 483.44189 235.9
[M+Na-2H]- 445.40271 217.4
[M]+ 424.42749 234.4
[M]- 424.42859 234.4
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