CID 466666

2-hydroxy-2-[2-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-ethyl]butanedioic acid

Structural Information

Molecular Formula
C16H18N2O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C16H18N2O10/c1-8-6-18(15(25)17-13(8)22)10-3-2-9(28-10)7-27-12(21)5-16(26,14(23)24)4-11(19)20/h2-3,6,9-10,26H,4-5,7H2,1H3,(H,19,20)(H,23,24)(H,17,22,25)/t9-,10+,16?/m0/s1
InChIKey
ORSPRSGGTJQKER-NZGZCVLKSA-N
Compound name
2-hydroxy-2-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.09613 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10341 181.4
[M+Na]+ 421.08535 186.5
[M-H]- 397.08885 181.6
[M+NH4]+ 416.12995 186.7
[M+K]+ 437.05929 186.3
[M+H-H2O]+ 381.09339 174.3
[M+HCOO]- 443.09433 192.9
[M+CH3COO]- 457.10998 211.1
[M+Na-2H]- 419.07080 180.7
[M]+ 398.09558 184.7
[M]- 398.09668 184.7
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.