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

5341
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

literature stripe

Patent stripe

patents stripe