CID 1053

Pyridoxamine phosphate

Structural Information

Molecular Formula
C8H13N2O5P
SMILES
CC1=NC=C(C(=C1O)CN)COP(=O)(O)O
InChI
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKey
ZMJGSOSNSPKHNH-UHFFFAOYSA-N
Compound name
[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

175
References

2462
Patents

248.05621 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06349 154.4
[M+Na]+ 271.04543 162.1
[M-H]- 247.04893 151.8
[M+NH4]+ 266.09003 168.6
[M+K]+ 287.01937 160.1
[M+H-H2O]+ 231.05347 146.0
[M+HCOO]- 293.05441 178.3
[M+CH3COO]- 307.07006 188.9
[M+Na-2H]- 269.03088 156.0
[M]+ 248.05566 155.2
[M]- 248.05676 155.2
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