CID 178041

S16961

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C1=CN=CC=C1)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C41H71NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39(43)46-35-38(36-47-41(45)37-30-29-33-42-34-37)48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,38H,3-28,31-32,35-36H2,1-2H3

InChIKey

HOTHIZPJZICUAJ-UHFFFAOYSA-N

Compound name

2,3-di(hexadecanoyloxy)propyl pyridine-3-carboxylate

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 2
Patents: 673.52814 Da
Monoisotopic Mass: 15.2
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]+	674.53542	257.1
[M+Na]+	696.51736	266.2
[M-H]-	672.52086	246.3
[M+NH4]+	691.56196	265.2
[M+K]+	712.49130	264.8
[M+H-H2O]+	656.52540	261.3
[M+HCOO]-	718.52634	263.6
[M+CH3COO]-	732.54199	276.5
[M+Na-2H]-	694.50281	243.0
[M]+	673.52759	258.9
[M]-	673.52869	258.9

Literature stripe

Patent stripe