CID 513561

Chembl94803

Structural Information

Molecular Formula
C25H30N4O11
SMILES
CCC1=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/C25H30N4O11/c1-3-11-6-4-5-7-12(11)27-22(35)14-10-13(30)16(32)24(38-14)40-20(21(26)34)19-18(37-2)17(33)23(39-19)29-9-8-15(31)28-25(29)36/h4-10,13,16-20,23-24,30,32-33H,3H2,1-2H3,(H2,26,34)(H,27,35)(H,28,31,36)/t13-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
KBHHDKDQKVFMOZ-YEHZMZNXSA-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-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.1911 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.19838 231.1
[M+Na]+ 585.18032 233.8
[M-H]- 561.18382 227.1
[M+NH4]+ 580.22492 232.1
[M+K]+ 601.15426 230.7
[M+H-H2O]+ 545.18836 216.6
[M+HCOO]- 607.18930 233.9
[M+CH3COO]- 621.20495 254.9
[M+Na-2H]- 583.16577 248.4
[M]+ 562.19055 246.8
[M]- 562.19165 246.8
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.