CID 513558

Chembl94424

Structural Information

Molecular Formula
C24H28N4O11
SMILES
CC1=CC(=CC=C1)NC(=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/C24H28N4O11/c1-10-4-3-5-11(8-10)26-21(34)13-9-12(29)15(31)23(37-13)39-19(20(25)33)18-17(36-2)16(32)22(38-18)28-7-6-14(30)27-24(28)35/h3-9,12,15-19,22-23,29,31-32H,1-2H3,(H2,25,33)(H,26,34)(H,27,30,35)/t12-,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKey
KTSIYKULIKREDM-RYQUHRKNSA-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-(3-methylphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.1755 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.18278 228.2
[M+Na]+ 571.16472 230.9
[M-H]- 547.16822 224.2
[M+NH4]+ 566.20932 229.3
[M+K]+ 587.13866 228.0
[M+H-H2O]+ 531.17276 213.8
[M+HCOO]- 593.17370 231.1
[M+CH3COO]- 607.18935 252.1
[M+Na-2H]- 569.15017 245.4
[M]+ 548.17495 243.9
[M]- 548.17605 243.9
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.