CID 513568

Chembl97039

Structural Information

Molecular Formula
C25H30N4O12
SMILES
CCOC1=CC=CC=C1NC(=O)C2=C[C@@H]([C@@H]([C@H](O2)O[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C25H30N4O12/c1-3-38-13-7-5-4-6-11(13)27-22(35)14-10-12(30)16(32)24(39-14)41-20(21(26)34)19-18(37-2)17(33)23(40-19)29-9-8-15(31)28-25(29)36/h4-10,12,16-20,23-24,30,32-33H,3H2,1-2H3,(H2,26,34)(H,27,35)(H,28,31,36)/t12-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
CEUYXCOQBKLMOA-PDCOJEMTSA-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]-N-(2-ethoxyphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.18604 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.19332 233.2
[M+Na]+ 601.17526 235.5
[M-H]- 577.17876 229.1
[M+NH4]+ 596.21986 234.0
[M+K]+ 617.14920 232.4
[M+H-H2O]+ 561.18330 218.7
[M+HCOO]- 623.18424 235.8
[M+CH3COO]- 637.19989 257.5
[M+Na-2H]- 599.16071 250.1
[M]+ 578.18549 247.9
[M]- 578.18659 247.9
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.