CID 69731936

Pyridoxine serinate

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₅

SMILES

CC1=NC=C(C(=C1O)CN[C@@H](CO)C(=O)O)CO

InChI

InChI=1S/C11H16N2O5/c1-6-10(16)8(7(4-14)2-12-6)3-13-9(5-15)11(17)18/h2,9,13-16H,3-5H2,1H3,(H,17,18)/t9-/m0/s1

InChIKey

DUJPDBHMHIVXOJ-VIFPVBQESA-N

Compound name

(2S)-3-hydroxy-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 256.10593 Da
Monoisotopic Mass: -3.9
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]+	257.113206	156.6
[M+Na]+	279.095148	162.5
[M-H]-	255.098654	153.8
[M+NH4]+	274.139753	169.2
[M+K]+	295.069088	159.9
[M+H-H2O]+	239.103190	149.9
[M+HCOO]-	301.104131	173.3
[M+CH3COO]-	315.119781	190.6
[M+Na-2H]-	277.080596	157.6
[M]+	256.10538142	155.8
[M]-	256.10647858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe