CID 129685374

Tritriacontyl octacosanoate

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3

InChIKey

INEGPTBZICBFNP-UHFFFAOYSA-N

Compound name

tritriacontyl octacosanoate

Related CIDs

2D Structure

2
Annotation Hits: 0
References: 1
Patents: 886.94446 Da
Monoisotopic Mass: 30.9
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]+	887.95174	334.3
[M+Na]+	909.93368	335.4
[M-H]-	885.93718	305.2
[M+NH4]+	904.97828	332.3
[M+K]+	925.90762	346.9
[M+H-H2O]+	869.94172	331.2
[M+HCOO]-	931.94266	332.4
[M+CH3COO]-	945.95831	324.3
[M+Na-2H]-	907.91913	308.0
[M]+	886.94391	334.7
[M]-	886.94501	334.7

Literature stripe

Patent stripe