CID 25147494

5'-deoxy-5'-piperidin-1-ylthymidine

Structural Information

Molecular Formula
C15H23N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3CCCCC3)O
InChI
InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
InChIKey
GMOUOGHZJCSNOZ-YNEHKIRRSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(piperidin-1-ylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

309.16885 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.17613 173.5
[M+Na]+ 332.15807 179.6
[M-H]- 308.16157 177.0
[M+NH4]+ 327.20267 183.0
[M+K]+ 348.13201 175.8
[M+H-H2O]+ 292.16611 164.1
[M+HCOO]- 354.16705 185.4
[M+CH3COO]- 368.18270 199.3
[M+Na-2H]- 330.14352 171.5
[M]+ 309.16830 168.7
[M]- 309.16940 168.7
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

patents stripe