CID 128631

Aggreceride b

Structural Information

Molecular Formula

C₁₉H₃₈O₄

SMILES

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

InChI

InChI=1S/C19H38O4/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-19(22)23-16-18(21)15-20/h17-18,20-21H,3-16H2,1-2H3

InChIKey

UJXZLNLZBUWQKD-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 14-methylpentadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 40
Patents: 330.277 Da
Monoisotopic Mass: 6.0
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]+	331.28428	191.1
[M+Na]+	353.26622	191.5
[M-H]-	329.26972	186.2
[M+NH4]+	348.31082	203.5
[M+K]+	369.24016	189.0
[M+H-H2O]+	313.27426	184.3
[M+HCOO]-	375.27520	205.7
[M+CH3COO]-	389.29085	209.7
[M+Na-2H]-	351.25167	186.4
[M]+	330.27645	196.5
[M]-	330.27755	196.5

Literature stripe

literature stripe

Patent stripe

patents stripe