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

literature stripe

Patent stripe

patents stripe