CID 511222

(2s)-2-[[hydroxy-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]-3-methyl-butanoic acid

Structural Information

Molecular Formula
C15H22N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)O)O
InChI
InChI=1S/C15H22N3O8P/c1-8(2)12(14(20)21)17-27(23,24)25-7-10-4-5-11(26-10)18-6-9(3)13(19)16-15(18)22/h4-6,8,10-12H,7H2,1-3H3,(H,20,21)(H,16,19,22)(H2,17,23,24)/t10-,11+,12-/m0/s1
InChIKey
KPHAQGBEBZLLSC-TUAOUCFPSA-N
Compound name
(2S)-2-[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.11444 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12172 187.8
[M+Na]+ 426.10366 191.9
[M-H]- 402.10716 188.1
[M+NH4]+ 421.14826 193.9
[M+K]+ 442.07760 192.1
[M+H-H2O]+ 386.11170 177.8
[M+HCOO]- 448.11264 206.5
[M+CH3COO]- 462.12829 218.8
[M+Na-2H]- 424.08911 184.5
[M]+ 403.11389 190.2
[M]- 403.11499 190.2
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.