CID 444773

N-(5'-phosphopyridoxyl)-l-alanine

Structural Information

Molecular Formula
C11H17N2O7P
SMILES
CC1=NC=C(C(=C1O)CN[C@@H](C)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
InChIKey
WACJCHFWJNNBPR-ZETCQYMHSA-N
Compound name
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

320.07733 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08461 170.2
[M+Na]+ 343.06655 175.2
[M-H]- 319.07005 166.3
[M+NH4]+ 338.11115 180.4
[M+K]+ 359.04049 174.3
[M+H-H2O]+ 303.07459 161.3
[M+HCOO]- 365.07553 190.8
[M+CH3COO]- 379.09118 202.0
[M+Na-2H]- 341.05200 169.2
[M]+ 320.07678 172.0
[M]- 320.07788 172.0
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