CID 511230

.beta.-alanine, n-[[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]hydroxyphosphinyl]-

Structural Information

Molecular Formula
C13H18N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NCCC(=O)O)O
InChI
InChI=1S/C13H18N3O8P/c1-8-6-16(13(20)15-12(8)19)10-3-2-9(24-10)7-23-25(21,22)14-5-4-11(17)18/h2-3,6,9-10H,4-5,7H2,1H3,(H,17,18)(H2,14,21,22)(H,15,19,20)/t9-,10+/m0/s1
InChIKey
CTYZDEMXUSMMSO-VHSXEESVSA-N
Compound name
3-[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.08316 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09044 179.4
[M+Na]+ 398.07238 184.9
[M-H]- 374.07588 179.7
[M+NH4]+ 393.11698 186.7
[M+K]+ 414.04632 184.1
[M+H-H2O]+ 358.08042 169.2
[M+HCOO]- 420.08136 200.6
[M+CH3COO]- 434.09701 211.0
[M+Na-2H]- 396.05783 179.1
[M]+ 375.08261 182.2
[M]- 375.08371 182.2
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.