CID 4369488

N-pyridoxyl-2-methyl-l-glutamic acid-5'-monophosphate

Structural Information

Molecular Formula
C14H21N2O9P
SMILES
CC1=NC=C(C(=C1O)CN[C@@](C)(CCC(=O)O)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1
InChIKey
CNIVMJHNGQZEAY-AWEZNQCLSA-N
Compound name
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.09848 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10576 186.0
[M+Na]+ 415.08770 189.1
[M-H]- 391.09120 180.4
[M+NH4]+ 410.13230 192.2
[M+K]+ 431.06164 188.7
[M+H-H2O]+ 375.09574 177.1
[M+HCOO]- 437.09668 203.0
[M+CH3COO]- 451.11233 213.5
[M+Na-2H]- 413.07315 185.7
[M]+ 392.09793 188.5
[M]- 392.09903 188.5
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

No patent data available for this compound.