CID 453106

2',3'-dideoxy-5'-o-(4-methylbenzoyl)-5-hydroxymethyluridine

Structural Information

Molecular Formula
C18H20N2O6
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2CC[C@@H](O2)N3C=C(C(=O)NC3=O)CO
InChI
InChI=1S/C18H20N2O6/c1-11-2-4-12(5-3-11)17(23)25-10-14-6-7-15(26-14)20-8-13(9-21)16(22)19-18(20)24/h2-5,8,14-15,21H,6-7,9-10H2,1H3,(H,19,22,24)/t14-,15+/m0/s1
InChIKey
LFRUILMEWILHLP-LSDHHAIUSA-N
Compound name
[(2S,5R)-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.13214 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.139416 181.3
[M+Na]+ 383.121358 188.7
[M-H]- 359.124864 187.2
[M+NH4]+ 378.165963 190.0
[M+K]+ 399.095298 185.4
[M+H-H2O]+ 343.129400 172.2
[M+HCOO]- 405.130341 197.6
[M+CH3COO]- 419.145991 208.5
[M+Na-2H]- 381.106806 180.3
[M]+ 360.13159142 182.8
[M]- 360.13268858 182.8
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

No patent data available for this compound.