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-methylpyridin-4-yl]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]+ 255.13394 157.9
[M+Na]+ 277.11588 164.3
[M-H]- 253.11938 156.3
[M+NH4]+ 272.16048 171.6
[M+K]+ 293.08982 161.0
[M+H-H2O]+ 237.12392 151.0
[M+HCOO]- 299.12486 176.7
[M+CH3COO]- 313.14051 192.5
[M+Na-2H]- 275.10133 160.1
[M]+ 254.12611 158.6
[M]- 254.12721 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.