CID 56927872

3,16-dihydroxypalmitic acid

Structural Information

Molecular Formula

C₁₆H₃₂O₄

SMILES

C(CCCCCCC(CC(=O)O)O)CCCCCCO

InChI

InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)

InChIKey

ZGYXOTYZKRXDBF-UHFFFAOYSA-N

Compound name

3,16-dihydroxyhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 5
Patents: 288.23007 Da
Monoisotopic Mass: 4.2
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]+	289.23735	177.1
[M+Na]+	311.21929	178.5
[M-H]-	287.22279	171.2
[M+NH4]+	306.26389	190.5
[M+K]+	327.19323	175.3
[M+H-H2O]+	271.22733	170.9
[M+HCOO]-	333.22827	192.2
[M+CH3COO]-	347.24392	198.1
[M+Na-2H]-	309.20474	174.8
[M]+	288.22952	180.2
[M]-	288.23062	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe