CID 447013

N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-l-allothreonine

Structural Information

Molecular Formula
C12H19N2O8P
SMILES
CC1=NC=C(C(=C1O)CN[C@@H]([C@H](C)O)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10-/m0/s1
InChIKey
IZWQBQLGLAKRMN-XVKPBYJWSA-N
Compound name
(2S,3S)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

350.0879 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09518 176.7
[M+Na]+ 373.07712 180.3
[M-H]- 349.08062 171.3
[M+NH4]+ 368.12172 184.7
[M+K]+ 389.05106 179.9
[M+H-H2O]+ 333.08516 167.7
[M+HCOO]- 395.08610 194.6
[M+CH3COO]- 409.10175 206.4
[M+Na-2H]- 371.06257 174.0
[M]+ 350.08735 177.7
[M]- 350.08845 177.7
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.