CID 85561526

Hexyl pentaeicosanate

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC
InChI
InChI=1S/C31H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31(32)33-30-28-8-6-4-2/h3-30H2,1-2H3
InChIKey
RZNWIVXRTBJLNF-UHFFFAOYSA-N
Compound name
hexyl pentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.47498 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 236.1
[M+Na]+ 489.46420 242.8
[M-H]- 465.46770 218.8
[M+NH4]+ 484.50880 235.1
[M+K]+ 505.43814 227.1
[M+H-H2O]+ 449.47224 226.8
[M+HCOO]- 511.47318 245.6
[M+CH3COO]- 525.48883 244.5
[M+Na-2H]- 487.44965 228.7
[M]+ 466.47443 237.9
[M]- 466.47553 237.9
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.