CID 444861

2-[o-phosphonopyridoxyl]-amino-pentanoic acid

Structural Information

Molecular Formula
C13H21N2O7P
SMILES
CCC[C@@H](C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O
InChI
InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
InChIKey
YYAMSLLSQINIQO-NSHDSACASA-N
Compound name
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

348.10864 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11592 179.3
[M+Na]+ 371.09786 183.4
[M-H]- 347.10136 175.0
[M+NH4]+ 366.14246 188.4
[M+K]+ 387.07180 182.1
[M+H-H2O]+ 331.10590 170.0
[M+HCOO]- 393.10684 199.2
[M+CH3COO]- 407.12249 207.9
[M+Na-2H]- 369.08331 177.4
[M]+ 348.10809 181.8
[M]- 348.10919 181.8
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