CID 5496700

{3-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-2-methyl-propyl}-phosphonic acid

Structural Information

Molecular Formula
C11H20N2O9P2
SMILES
CC1=NC=C(C(=C1O)CNC[C@@H](C)OP(=O)(O)O)COP(=O)(O)O
InChI
InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
InChIKey
JMZWWHLIKAYMPJ-SSDOTTSWSA-N
Compound name
[(2R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.0644 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.07168 185.3
[M+Na]+ 409.05362 188.6
[M-H]- 385.05712 178.8
[M+NH4]+ 404.09822 173.0
[M+K]+ 425.02756 188.9
[M+H-H2O]+ 369.06166 174.0
[M+HCOO]- 431.06260 208.7
[M+CH3COO]- 445.07825 211.7
[M+Na-2H]- 407.03907 184.9
[M]+ 386.06385 188.7
[M]- 386.06495 188.7
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.