CID 513514

Chembl420080

Structural Information

Molecular Formula
C18H24N4O11
SMILES
CNC(=O)C1=C[C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C18H24N4O11/c1-20-15(28)7-5-6(23)9(25)17(31-7)33-13(14(19)27)12-11(30-2)10(26)16(32-12)22-4-3-8(24)21-18(22)29/h3-6,9-13,16-17,23,25-26H,1-2H3,(H2,19,27)(H,20,28)(H,21,24,29)/t6-,9-,10+,11-,12-,13+,16+,17+/m0/s1
InChIKey
UVPLVWJYUBASRO-LSGDWURYSA-N
Compound name
(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-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.14417 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.15145 203.7
[M+Na]+ 495.13339 206.7
[M-H]- 471.13689 207.5
[M+NH4]+ 490.17799 203.8
[M+K]+ 511.10733 208.4
[M+H-H2O]+ 455.14143 194.8
[M+HCOO]- 517.14237 213.2
[M+CH3COO]- 531.15802 236.5
[M+Na-2H]- 493.11884 229.5
[M]+ 472.14362 203.9
[M]- 472.14472 203.9
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

No patent data available for this compound.