CID 3015299

Docosanoic acid, propyl ester

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC
InChI
InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h3-24H2,1-2H3
InChIKey
OKYLPPWXDVPDBZ-UHFFFAOYSA-N
Compound name
propyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

270
Patents

382.38107 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38835 210.3
[M+Na]+ 405.37029 209.8
[M-H]- 381.37379 207.0
[M+NH4]+ 400.41489 222.4
[M+K]+ 421.34423 205.3
[M+H-H2O]+ 365.37833 202.2
[M+HCOO]- 427.37927 227.5
[M+CH3COO]- 441.39492 227.1
[M+Na-2H]- 403.35574 206.0
[M]+ 382.38052 220.3
[M]- 382.38162 220.3
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

patents stripe