CID 10465

Heptadecanoic acid

Structural Information

Molecular Formula

C₁₇H₃₄O₂

SMILES

CCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

InChIKey

KEMQGTRYUADPNZ-UHFFFAOYSA-N

Compound name

heptadecanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 197
References: 49120
Patents: 270.2559 Da
Monoisotopic Mass: 6.9
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]+	271.263176	174.9
[M+Na]+	293.245118	177.1
[M-H]-	269.248624	171.7
[M+NH4]+	288.289723	190.7
[M+K]+	309.219058	173.9
[M+H-H2O]+	253.253160	168.5
[M+HCOO]-	315.254101	193.2
[M+CH3COO]-	329.269751	201.5
[M+Na-2H]-	291.230566	174.3
[M]+	270.25535142	180.0
[M]-	270.25644858	180.0

Literature stripe

literature stripe

Patent stripe

patents stripe