CID 128632

Aggreceride c

Structural Information

Molecular Formula

C₂₀H₄₀O₄

SMILES

CC(C)CCCCCCCCCCCCCC(=O)OCC(CO)O

InChI

InChI=1S/C20H40O4/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(23)24-17-19(22)16-21/h18-19,21-22H,3-17H2,1-2H3

InChIKey

NYBWZWSQGCROAE-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 15-methylhexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 344.29266 Da
Monoisotopic Mass: 6.6
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]+	345.299936	195.5
[M+Na]+	367.281878	195.6
[M-H]-	343.285384	190.4
[M+NH4]+	362.326483	207.4
[M+K]+	383.255818	192.8
[M+H-H2O]+	327.289920	188.5
[M+HCOO]-	389.290861	209.8
[M+CH3COO]-	403.306511	212.6
[M+Na-2H]-	365.267326	190.3
[M]+	344.29211142	201.3
[M]-	344.29320858	201.3

Literature stripe

literature stripe

Patent stripe

patents stripe