CID 466669

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

Structural Information

Molecular Formula
C16H19N3O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CNC(=O)CC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C16H19N3O9/c1-8-7-19(15(26)18-13(8)23)11-3-2-9(28-11)6-17-10(20)4-16(27,14(24)25)5-12(21)22/h2-3,7,9,11,27H,4-6H2,1H3,(H,17,20)(H,21,22)(H,24,25)(H,18,23,26)/t9-,11+,16?/m0/s1
InChIKey
NZJOJNOTAJWYIR-XZBSXTPXSA-N
Compound name
2-hydroxy-2-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methylamino]-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.11212 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11940 184.1
[M+Na]+ 420.10134 188.5
[M-H]- 396.10484 184.3
[M+NH4]+ 415.14594 189.2
[M+K]+ 436.07528 187.6
[M+H-H2O]+ 380.10938 176.6
[M+HCOO]- 442.11032 196.5
[M+CH3COO]- 456.12597 214.4
[M+Na-2H]- 418.08679 183.6
[M]+ 397.11157 185.2
[M]- 397.11267 185.2
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.