CID 5272851

Schembl9780807

Structural Information

Molecular Formula
C17H19N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C17H19N3O5/c1-10-9-20(17(24)19-15(10)22)14-7-12(21)13(25-14)8-18-16(23)11-5-3-2-4-6-11/h2-6,9,12-14,21H,7-8H2,1H3,(H,18,23)(H,19,22,24)/t12-,13+,14+/m0/s1
InChIKey
TVLXILQUDKDOIC-BFHYXJOUSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

345.13248 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13976 178.8
[M+Na]+ 368.12170 185.9
[M-H]- 344.12520 184.8
[M+NH4]+ 363.16630 187.9
[M+K]+ 384.09564 182.1
[M+H-H2O]+ 328.12974 169.6
[M+HCOO]- 390.13068 196.2
[M+CH3COO]- 404.14633 208.6
[M+Na-2H]- 366.10715 178.7
[M]+ 345.13193 177.9
[M]- 345.13303 177.9
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