CID 1051

Pyridoxal phosphate

Structural Information

Molecular Formula

C₈H₁₀NO₆P

SMILES

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

InChI

InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

InChIKey

NGVDGCNFYWLIFO-UHFFFAOYSA-N

Compound name

(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 7173
References: 54994
Patents: 247.02457 Da
Monoisotopic Mass: -1.1
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]+	248.03185	150.7
[M+Na]+	270.01379	159.4
[M-H]-	246.01729	148.6
[M+NH4]+	265.05839	165.4
[M+K]+	285.98773	157.7
[M+H-H2O]+	230.02183	142.6
[M+HCOO]-	292.02277	174.7
[M+CH3COO]-	306.03842	185.4
[M+Na-2H]-	267.99924	153.3
[M]+	247.02402	154.1
[M]-	247.02512	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe