CID 511213

(2s)-2-[[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]butanedioic acid

Structural Information

Molecular Formula
C14H18N3O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CC(=O)O)C(=O)O)O
InChI
InChI=1S/C14H18N3O10P/c1-7-5-17(14(23)15-12(7)20)10-3-2-8(27-10)6-26-28(24,25)16-9(13(21)22)4-11(18)19/h2-3,5,8-10H,4,6H2,1H3,(H,18,19)(H,21,22)(H,15,20,23)(H2,16,24,25)/t8-,9-,10+/m0/s1
InChIKey
AYRJLSAFGGVMJG-LPEHRKFASA-N
Compound name
(2S)-2-[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.07297 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08025 185.1
[M+Na]+ 442.06219 188.5
[M-H]- 418.06569 184.1
[M+NH4]+ 437.10679 189.3
[M+K]+ 458.03613 189.4
[M+H-H2O]+ 402.07023 175.0
[M+HCOO]- 464.07117 203.0
[M+CH3COO]- 478.08682 218.3
[M+Na-2H]- 440.04764 182.8
[M]+ 419.07242 187.3
[M]- 419.07352 187.3
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.