CID 3253681

Pyridoxal-5'-phosphate-n-oxide

Structural Information

Molecular Formula
C8H10NO7P
SMILES
CC1=[N+](C=C(C(=C1O)C=O)COP(=O)(O)O)[O-]
InChI
InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)
InChIKey
BBWRYPTUKZTWFD-UHFFFAOYSA-N
Compound name
(4-formyl-5-hydroxy-6-methyl-1-oxidopyridin-1-ium-3-yl)methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

263.0195 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.02678 152.2
[M+Na]+ 286.00872 161.0
[M-H]- 262.01222 149.6
[M+NH4]+ 281.05332 165.5
[M+K]+ 301.98266 154.3
[M+H-H2O]+ 246.01676 149.4
[M+HCOO]- 308.01770 175.5
[M+CH3COO]- 322.03335 177.6
[M+Na-2H]- 283.99417 157.8
[M]+ 263.01895 153.5
[M]- 263.02005 153.5
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