CID 513190

Chembl97077

Structural Information

Molecular Formula
C23H26N4O11
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)NC3=CC=CC=C3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H26N4O11/c1-35-16-15(31)21(27-8-7-13(29)26-23(27)34)37-17(16)18(19(24)32)38-22-14(30)11(28)9-12(36-22)20(33)25-10-5-3-2-4-6-10/h2-9,11,14-18,21-22,28,30-31H,1H3,(H2,24,32)(H,25,33)(H,26,29,34)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
FSXMRWZZBKLBLJ-KQSVRIFWSA-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-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

534.1598 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.16708 225.0
[M+Na]+ 557.14902 227.4
[M-H]- 533.15252 220.7
[M+NH4]+ 552.19362 225.9
[M+K]+ 573.12296 225.0
[M+H-H2O]+ 517.15706 207.6
[M+HCOO]- 579.15800 227.8
[M+CH3COO]- 593.17365 247.7
[M+Na-2H]- 555.13447 241.6
[M]+ 534.15925 240.1
[M]- 534.16035 240.1
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