CID 452682

3'-propionylamino-3'-dt

Structural Information

Molecular Formula
C13H19N3O5
SMILES
CCC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C13H19N3O5/c1-3-10(18)14-8-4-11(21-9(8)6-17)16-5-7(2)12(19)15-13(16)20/h5,8-9,11,17H,3-4,6H2,1-2H3,(H,14,18)(H,15,19,20)/t8-,9+,11+/m0/s1
InChIKey
JPTSFLIVJXAMNW-IQJOONFLSA-N
Compound name
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

297.13248 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13976 166.8
[M+Na]+ 320.12170 174.6
[M-H]- 296.12520 169.7
[M+NH4]+ 315.16630 178.6
[M+K]+ 336.09564 172.0
[M+H-H2O]+ 280.12974 159.2
[M+HCOO]- 342.13068 184.3
[M+CH3COO]- 356.14633 200.4
[M+Na-2H]- 318.10715 166.6
[M]+ 297.13193 167.1
[M]- 297.13303 167.1
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