CID 444528

{1-[(3-hydroxy-methyl-5-phosphonooxy-methyl-pyridin-4-ylmethyl)-amino]-ethyl}-phosphonic acid

Structural Information

Molecular Formula
C10H18N2O8P2
SMILES
CC1=NC=C(C(=C1O)CN[C@@H](C)P(=O)(O)O)COP(=O)(O)O
InChI
InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1
InChIKey
WHDCJKAOZPBUAY-SSDOTTSWSA-N
Compound name
[(1R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.05383 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06111 179.9
[M+Na]+ 379.04305 184.1
[M-H]- 355.04655 173.6
[M+NH4]+ 374.08765 188.3
[M+K]+ 395.01699 183.7
[M+H-H2O]+ 339.05109 169.1
[M+HCOO]- 401.05203 203.5
[M+CH3COO]- 415.06768 206.3
[M+Na-2H]- 377.02850 179.4
[M]+ 356.05328 181.6
[M]- 356.05438 181.6
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.