CID 513519

Chembl97405

Structural Information

Molecular Formula
C23H32N4O11
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)NC3CCCCC3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H32N4O11/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/h7-11,14-18,21-22,28,30-31H,2-6H2,1H3,(H2,24,32)(H,25,33)(H,26,29,34)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
LZTUVQPZVBJUHD-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]-N-cyclohexyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

540.2068 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.21408 226.2
[M+Na]+ 563.19602 226.7
[M-H]- 539.19952 220.3
[M+NH4]+ 558.24062 226.0
[M+K]+ 579.16996 226.0
[M+H-H2O]+ 523.20406 211.4
[M+HCOO]- 585.20500 227.9
[M+CH3COO]- 599.22065 249.2
[M+Na-2H]- 561.18147 243.2
[M]+ 540.20625 236.6
[M]- 540.20735 236.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.