CID 10466

Juniperic acid

Structural Information

Molecular Formula

C₁₆H₃₂O₃

SMILES

C(CCCCCCCC(=O)O)CCCCCCCO

InChI

InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)

InChIKey

UGAGPNKCDRTDHP-UHFFFAOYSA-N

Compound name

16-hydroxyhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 44
References: 6073
Patents: 272.23514 Da
Monoisotopic Mass: 4.8
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]+	273.24242	173.5
[M+Na]+	295.22436	175.7
[M-H]-	271.22786	169.0
[M+NH4]+	290.26896	188.4
[M+K]+	311.19830	172.3
[M+H-H2O]+	255.23240	167.3
[M+HCOO]-	317.23334	190.9
[M+CH3COO]-	331.24899	197.8
[M+Na-2H]-	293.20981	172.9
[M]+	272.23459	177.7
[M]-	272.23569	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe