CID 24770830

Schembl18134624

Structural Information

Molecular Formula

C₁₇H₃₄O₄

SMILES

CCCCCCCCCCC[C@@](CCCC(=O)O)(CO)O

InChI

InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-13-17(21,15-18)14-11-12-16(19)20/h18,21H,2-15H2,1H3,(H,19,20)/t17-/m1/s1

InChIKey

JUQSZYLSJUZCDT-QGZVFWFLSA-N

Compound name

(5R)-5-hydroxy-5-(hydroxymethyl)hexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 302.2457 Da
Monoisotopic Mass: 4.5
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]+	303.252976	181.0
[M+Na]+	325.234918	182.6
[M-H]-	301.238424	175.1
[M+NH4]+	320.279523	194.0
[M+K]+	341.208858	179.1
[M+H-H2O]+	285.242960	175.2
[M+HCOO]-	347.243901	195.1
[M+CH3COO]-	361.259551	200.7
[M+Na-2H]-	323.220366	180.3
[M]+	302.24515142	184.6
[M]-	302.24624858	184.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe