CID 14251992

3-hydroxy-2,2-bis(hydroxymethyl)propyl nonan-1-oate

Structural Information

Molecular Formula

C₁₄H₂₈O₅

SMILES

CCCCCCCCC(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-13(18)19-12-14(9-15,10-16)11-17/h15-17H,2-12H2,1H3

InChIKey

URGQBRTWLCYCMR-UHFFFAOYSA-N

Compound name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1192
Patents: 276.19366 Da
Monoisotopic Mass: 1.7
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]+	277.200936	170.2
[M+Na]+	299.182878	173.1
[M-H]-	275.186384	165.0
[M+NH4]+	294.227483	184.3
[M+K]+	315.156818	170.9
[M+H-H2O]+	259.190920	164.8
[M+HCOO]-	321.191861	185.6
[M+CH3COO]-	335.207511	193.1
[M+Na-2H]-	297.168326	171.2
[M]+	276.19311142	174.1
[M]-	276.19420858	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe