CID 165414008

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

Structural Information

Molecular Formula
C14H21N3O5
SMILES
CC1=CN(C(=O)N=C1N2C[C@@H]([C@H](C2)O)O)[C@H]3CC[C@H](O3)CO
InChI
InChI=1S/C14H21N3O5/c1-8-4-17(12-3-2-9(7-18)22-12)14(21)15-13(8)16-5-10(19)11(20)6-16/h4,9-12,18-20H,2-3,5-7H2,1H3/t9-,10-,11-,12+/m0/s1
InChIKey
HAMTVJCARSLIOD-FIQHERPVSA-N
Compound name
4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.14813 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15541 171.1
[M+Na]+ 334.13735 178.3
[M-H]- 310.14085 174.6
[M+NH4]+ 329.18195 182.1
[M+K]+ 350.11129 175.5
[M+H-H2O]+ 294.14539 163.5
[M+HCOO]- 356.14633 184.2
[M+CH3COO]- 370.16198 198.1
[M+Na-2H]- 332.12280 167.3
[M]+ 311.14758 169.1
[M]- 311.14868 169.1
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.