CID 52418

Pyridoxyl-gamma-aminobuttersaeure hydrochlorid [german]

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC1=NC=C(C(=C1O)CNCCCC(=O)O)CO
InChI
InChI=1S/C12H18N2O4/c1-8-12(18)10(9(7-15)5-14-8)6-13-4-2-3-11(16)17/h5,13,15,18H,2-4,6-7H2,1H3,(H,16,17)
InChIKey
WNRXJRWXXKRQKA-UHFFFAOYSA-N
Compound name
4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.12666 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.133936 157.9
[M+Na]+ 277.115878 164.3
[M-H]- 253.119384 156.3
[M+NH4]+ 272.160483 171.6
[M+K]+ 293.089818 161.0
[M+H-H2O]+ 237.123920 151.0
[M+HCOO]- 299.124861 176.7
[M+CH3COO]- 313.140511 192.5
[M+Na-2H]- 275.101326 160.1
[M]+ 254.12611142 158.6
[M]- 254.12720858 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.