CID 3015299

Propyl docosanoate

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: 251
Patents: 382.38107 Da
Monoisotopic Mass: 11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.38835	207.2
[M+Na]+	405.37029	213.6
[M+NH4]+	400.41489	214.7
[M+K]+	421.34423	203.9
[M-H]-	381.37379	205.5
[M+Na-2H]-	403.35574	206.0
[M]+	382.38052	207.3
[M]-	382.38162	207.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe