CID 44395719

Carboxypeptidase a

Structural Information

Molecular Formula

C₁₂H₂₅NO₄

SMILES

CCCCCCC1C(C(C(C(N1)CO)O)O)O

InChI

InChI=1S/C12H25NO4/c1-2-3-4-5-6-8-10(15)12(17)11(16)9(7-14)13-8/h8-17H,2-7H2,1H3

InChIKey

CNCWFVJLRHKDJX-UHFFFAOYSA-N

Compound name

2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 953
References: 0
Patents: 247.17836 Da
Monoisotopic Mass: 0.6
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]+	248.18564	161.6
[M+Na]+	270.16758	165.9
[M-H]-	246.17108	156.3
[M+NH4]+	265.21218	174.7
[M+K]+	286.14152	161.6
[M+H-H2O]+	230.17562	155.9
[M+HCOO]-	292.17656	172.6
[M+CH3COO]-	306.19221	185.1
[M+Na-2H]-	268.15303	159.9
[M]+	247.17781	156.8
[M]-	247.17891	156.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.