CID 511665

[(2s,3r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl 2-amino-3-methyl-butanoate

Structural Information

Molecular Formula
C14H22N4O5
SMILES
CC(C)C(C(=O)OC[C@H]1[C@@H](C[C@H](O1)N2C=CC(=NC2=O)N)O)N
InChI
InChI=1S/C14H22N4O5/c1-7(2)12(16)13(20)22-6-9-8(19)5-11(23-9)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12?/m1/s1
InChIKey
BTWPVHJIZSZPCI-IWDUUBJBSA-N
Compound name
[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.15903 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16631 176.2
[M+Na]+ 349.14825 181.2
[M-H]- 325.15175 179.1
[M+NH4]+ 344.19285 186.1
[M+K]+ 365.12219 180.5
[M+H-H2O]+ 309.15629 167.7
[M+HCOO]- 371.15723 192.5
[M+CH3COO]- 385.17288 211.4
[M+Na-2H]- 347.13370 173.0
[M]+ 326.15848 175.0
[M]- 326.15958 175.0
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.