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
2
Annotation Hits

0
References

234
Patents

382.38107 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.388346 210.3
[M+Na]+ 405.370288 209.8
[M-H]- 381.373794 207.0
[M+NH4]+ 400.414893 222.4
[M+K]+ 421.344228 205.3
[M+H-H2O]+ 365.378330 202.2
[M+HCOO]- 427.379271 227.5
[M+CH3COO]- 441.394921 227.1
[M+Na-2H]- 403.355736 206.0
[M]+ 382.38052142 220.3
[M]- 382.38161858 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