CID 446194

(e)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5-phosphonopent-3-enoic acid

Structural Information

Molecular Formula
C13H20N2O10P2
SMILES
CC1=NC=C(C(=C1O)CNC(/C=C/CP(=O)(O)O)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,11,15-16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+
InChIKey
TUNWXXYCTYTHDY-NSCUHMNNSA-N
Compound name
(E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5-phosphonopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.05933 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.06661 193.0
[M+Na]+ 449.04855 194.9
[M-H]- 425.05205 183.0
[M+NH4]+ 444.09315 177.9
[M+K]+ 465.02249 194.6
[M+H-H2O]+ 409.05659 181.6
[M+HCOO]- 471.05753 192.4
[M+CH3COO]- 485.07318 216.8
[M+Na-2H]- 447.03400 190.8
[M]+ 426.05878 171.8
[M]- 426.05988 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.