CID 444293

Pyridoxyl-glutamic acid-5'-monophosphate

Structural Information

Molecular Formula
C13H19N2O9P
SMILES
CC1=NC=C(C(=C1O)CN[C@@H](CCC(=O)O)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1
InChIKey
JMRKOGDJNHPMHS-JTQLQIEISA-N
Compound name
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

378.08282 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09010 180.9
[M+Na]+ 401.07204 184.0
[M-H]- 377.07554 175.3
[M+NH4]+ 396.11664 187.6
[M+K]+ 417.04598 183.7
[M+H-H2O]+ 361.08008 171.5
[M+HCOO]- 423.08102 198.9
[M+CH3COO]- 437.09667 211.0
[M+Na-2H]- 399.05749 178.3
[M]+ 378.08227 183.0
[M]- 378.08337 183.0
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