CID 165414050

4-[(3s,4s)-3,4-dihydroxypyrrolidin-1-yl]-1-[(2r,4r,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one

Structural Information

Molecular Formula
C14H21N3O6
SMILES
CC1=CN(C(=O)N=C1N2C[C@@H]([C@H](C2)O)O)[C@H]3C[C@H]([C@H](O3)CO)O
InChI
InChI=1S/C14H21N3O6/c1-7-3-17(12-2-8(19)11(6-18)23-12)14(22)15-13(7)16-4-9(20)10(21)5-16/h3,8-12,18-21H,2,4-6H2,1H3/t8-,9+,10+,11-,12-/m1/s1
InChIKey
BWNFZBNREWRFHU-YBXAARCKSA-N
Compound name
4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14304 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15032 174.3
[M+Na]+ 350.13226 181.6
[M-H]- 326.13576 176.9
[M+NH4]+ 345.17686 184.1
[M+K]+ 366.10620 178.7
[M+H-H2O]+ 310.14030 167.2
[M+HCOO]- 372.14124 186.0
[M+CH3COO]- 386.15689 199.8
[M+Na-2H]- 348.11771 169.7
[M]+ 327.14249 172.4
[M]- 327.14359 172.4
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.