CID 12011795

Hydroxyectoine

Structural Information

Molecular Formula

C₆H₁₀N₂O₃

SMILES

CC1=NC[C@@H]([C@H](N1)C(=O)O)O

InChI

InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1

InChIKey

KIIBBJKLKFTNQO-WHFBIAKZSA-N

Compound name

(5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 90
References: 1614
Patents: 158.06914 Da
Monoisotopic Mass: -1.2
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]+	159.07642	132.9
[M+Na]+	181.05836	142.4
[M+NH4]+	176.10296	138.5
[M+K]+	197.03230	139.6
[M-H]-	157.06186	130.7
[M+Na-2H]-	179.04381	135.4
[M]+	158.06859	133.1
[M]-	158.06969	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe