CID 6450921

(e)-5-(2-carboxyvinyl)-6-aza-2'-deoxyuridine

Structural Information

Molecular Formula
C11H13N3O7
SMILES
C1[C@@H]([C@H](O[C@H]1N2C(=O)NC(=O)C(=N2)/C=C/C(=O)O)CO)O
InChI
InChI=1S/C11H13N3O7/c15-4-7-6(16)3-8(21-7)14-11(20)12-10(19)5(13-14)1-2-9(17)18/h1-2,6-8,15-16H,3-4H2,(H,17,18)(H,12,19,20)/b2-1+/t6-,7+,8+/m0/s1
InChIKey
YDTPLQVCRZJMIP-SXSRJLBYSA-N
Compound name
(E)-3-[2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dioxo-1,2,4-triazin-6-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.07535 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.082626 163.1
[M+Na]+ 322.064568 171.4
[M-H]- 298.068074 162.2
[M+NH4]+ 317.109173 171.9
[M+K]+ 338.038508 168.2
[M+H-H2O]+ 282.072610 155.5
[M+HCOO]- 344.073551 176.3
[M+CH3COO]- 358.089201 191.9
[M+Na-2H]- 320.050016 162.5
[M]+ 299.07480142 162.3
[M]- 299.07589858 162.3
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.