CID 22287906

Tridecyl behenate

Structural Information

Molecular Formula

C₃₅H₇₀O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC

InChI

InChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-14-12-10-8-6-4-2/h3-34H2,1-2H3

InChIKey

VBCBSDJKFLGBIX-UHFFFAOYSA-N

Compound name

tridecyl docosanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1596
Patents: 522.5376 Da
Monoisotopic Mass: 16.8
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]+	523.54488	250.8
[M+Na]+	545.52682	256.4
[M-H]-	521.53032	231.4
[M+NH4]+	540.57142	249.2
[M+K]+	561.50076	257.2
[M+H-H2O]+	505.53486	250.4
[M+HCOO]-	567.53580	258.3
[M+CH3COO]-	581.55145	255.8
[M+Na-2H]-	543.51227	234.8
[M]+	522.53705	251.7
[M]-	522.53815	251.7

Literature stripe

literature stripe

Patent stripe

patents stripe