CID 80799

Pentyl stearate

Structural Information

Molecular Formula
C23H46O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCC
InChI
InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2/h3-22H2,1-2H3
InChIKey
MOQRZWSWPNIGMP-UHFFFAOYSA-N
Compound name
pentyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6856
Patents

354.3498 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.35708 201.5
[M+Na]+ 377.33902 201.8
[M-H]- 353.34252 198.7
[M+NH4]+ 372.38362 214.7
[M+K]+ 393.31296 197.9
[M+H-H2O]+ 337.34706 193.8
[M+HCOO]- 399.34800 219.4
[M+CH3COO]- 413.36365 221.3
[M+Na-2H]- 375.32447 198.2
[M]+ 354.34925 210.8
[M]- 354.35035 210.8
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.