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]+ 361.13942 181.3
[M+Na]+ 383.12136 188.7
[M-H]- 359.12486 187.2
[M+NH4]+ 378.16596 190.0
[M+K]+ 399.09530 185.4
[M+H-H2O]+ 343.12940 172.2
[M+HCOO]- 405.13034 197.6
[M+CH3COO]- 419.14599 208.5
[M+Na-2H]- 381.10681 180.3
[M]+ 360.13159 182.8
[M]- 360.13269 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.