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)pyridin-4-yl]methylamino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

322.0566 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06388 167.1
[M+Na]+ 345.04582 172.5
[M-H]- 321.04932 163.2
[M+NH4]+ 340.09042 177.1
[M+K]+ 361.01976 171.9
[M+H-H2O]+ 305.05386 157.8
[M+HCOO]- 367.05480 189.1
[M+CH3COO]- 381.07045 200.5
[M+Na-2H]- 343.03127 168.2
[M]+ 322.05605 170.5
[M]- 322.05715 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe