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

1617
Patents

158.06914 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.07642 133.1
[M+Na]+ 181.05836 140.3
[M-H]- 157.06186 130.1
[M+NH4]+ 176.10296 149.3
[M+K]+ 197.03230 138.0
[M+H-H2O]+ 141.06640 127.1
[M+HCOO]- 203.06734 148.4
[M+CH3COO]- 217.08299 169.3
[M+Na-2H]- 179.04381 136.7
[M]+ 158.06859 128.2
[M]- 158.06969 128.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe