CID 505897

Chembl98677

Structural Information

Molecular Formula
C18H23N3O12
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)OC)O)O)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C18H23N3O12/c1-29-11-10(25)15(21-4-3-8(23)20-18(21)28)32-12(11)13(14(19)26)33-17-9(24)6(22)5-7(31-17)16(27)30-2/h3-6,9-13,15,17,22,24-25H,1-2H3,(H2,19,26)(H,20,23,28)/t6-,9-,10+,11-,12-,13+,15+,17+/m0/s1
InChIKey
PURGDQCDJJEGGD-PTRINMDFSA-N
Compound name
methyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

473.12817 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.13545 200.3
[M+Na]+ 496.11739 203.8
[M-H]- 472.12089 204.1
[M+NH4]+ 491.16199 200.6
[M+K]+ 512.09133 206.2
[M+H-H2O]+ 456.12543 191.7
[M+HCOO]- 518.12637 209.0
[M+CH3COO]- 532.14202 233.1
[M+Na-2H]- 494.10284 194.9
[M]+ 473.12762 202.6
[M]- 473.12872 202.6
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.