CID 466668

Dimethyl 2-hydroxy-2-[2-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methylamino]-2-oxo-ethyl]butanedioate

Structural Information

Molecular Formula
C18H23N3O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CNC(=O)CC(CC(=O)OC)(C(=O)OC)O
InChI
InChI=1S/C18H23N3O9/c1-10-9-21(17(26)20-15(10)24)13-5-4-11(30-13)8-19-12(22)6-18(27,16(25)29-3)7-14(23)28-2/h4-5,9,11,13,27H,6-8H2,1-3H3,(H,19,22)(H,20,24,26)/t11-,13+,18?/m0/s1
InChIKey
BWLMOSFPISFCRD-CSLLPBONSA-N
Compound name
dimethyl 2-hydroxy-2-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methylamino]-2-oxoethyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.14343 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.15071 192.2
[M+Na]+ 448.13265 196.9
[M-H]- 424.13615 194.9
[M+NH4]+ 443.17725 197.8
[M+K]+ 464.10659 197.1
[M+H-H2O]+ 408.14069 184.2
[M+HCOO]- 470.14163 207.0
[M+CH3COO]- 484.15728 222.7
[M+Na-2H]- 446.11810 191.7
[M]+ 425.14288 197.5
[M]- 425.14398 197.5
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.