CID 18784267

Schembl6271509

Structural Information

Molecular Formula

C₂₁H₄₂O₃

SMILES

CCCCCCCCCCCCCCCCCCOCCC(=O)O

InChI

InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23/h2-20H2,1H3,(H,22,23)

InChIKey

SYYIWRYSUUDWDW-UHFFFAOYSA-N

Compound name

3-octadecoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 342.3134 Da
Monoisotopic Mass: 8.4
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]+	343.320676	195.4
[M+Na]+	365.302618	195.9
[M-H]-	341.306124	191.4
[M+NH4]+	360.347223	208.1
[M+K]+	381.276558	192.1
[M+H-H2O]+	325.310660	188.0
[M+HCOO]-	387.311601	212.6
[M+CH3COO]-	401.327251	215.2
[M+Na-2H]-	363.288066	192.7
[M]+	342.31285142	203.4
[M]-	342.31394858	203.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe