CID 513544

Chembl421559

Structural Information

Molecular Formula
C24H28N4O11
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)NCC3=CC=CC=C3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C24H28N4O11/c1-36-17-16(32)22(28-8-7-14(30)27-24(28)35)38-18(17)19(20(25)33)39-23-15(31)12(29)9-13(37-23)21(34)26-10-11-5-3-2-4-6-11/h2-9,12,15-19,22-23,29,31-32H,10H2,1H3,(H2,25,33)(H,26,34)(H,27,30,35)/t12-,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKey
WPEMZTRIWVWOTI-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]-N-benzyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

548.1755 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.18278 227.9
[M+Na]+ 571.16472 230.3
[M-H]- 547.16822 223.6
[M+NH4]+ 566.20932 228.8
[M+K]+ 587.13866 227.8
[M+H-H2O]+ 531.17276 211.4
[M+HCOO]- 593.17370 230.6
[M+CH3COO]- 607.18935 250.5
[M+Na-2H]- 569.15017 244.6
[M]+ 548.17495 243.0
[M]- 548.17605 243.0
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