CID 90435

Stearyl behenate

Structural Information

Molecular Formula

C₄₀H₈₀O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3

InChIKey

GAQPWOABOQGPKA-UHFFFAOYSA-N

Compound name

octadecyl docosanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 6036
Patents: 592.61584 Da
Monoisotopic Mass: 19.5
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]+	593.62312	268.1
[M+Na]+	615.60506	272.8
[M-H]-	591.60856	246.8
[M+NH4]+	610.64966	266.3
[M+K]+	631.57900	275.6
[M+H-H2O]+	575.61310	267.1
[M+HCOO]-	637.61404	273.7
[M+CH3COO]-	651.62969	269.8
[M+Na-2H]-	613.59051	249.9
[M]+	592.61529	268.5
[M]-	592.61639	268.5

Literature stripe

literature stripe

Patent stripe

patents stripe