CID 447742

4'-deoxy-4'-acetylyamino-pyridoxal-5'-phosphate

Structural Information

Molecular Formula

C₁₀H₁₅N₂O₈P

SMILES

CC1=NC=C(C(=C1O)CNOCC(=O)O)COP(=O)(O)O

InChI

InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

InChIKey

QYKRUCBLHROXCK-UHFFFAOYSA-N

Compound name

2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 322.0566 Da
Monoisotopic Mass: -3.8
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]+	323.063876	167.1
[M+Na]+	345.045818	172.5
[M-H]-	321.049324	163.2
[M+NH4]+	340.090423	177.1
[M+K]+	361.019758	171.9
[M+H-H2O]+	305.053860	157.8
[M+HCOO]-	367.054801	189.1
[M+CH3COO]-	381.070451	200.5
[M+Na-2H]-	343.031266	168.2
[M]+	322.05605142	170.5
[M]-	322.05714858	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe