CID 513578

Chembl97276

Structural Information

Molecular Formula
C20H23N5O11S
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=NC=CS3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C20H23N5O11S/c1-33-12-11(29)17(25-4-2-9(27)23-20(25)32)35-13(12)14(15(21)30)36-18-10(28)7(26)6-8(34-18)16(31)24-19-22-3-5-37-19/h2-7,10-14,17-18,26,28-29H,1H3,(H2,21,30)(H,22,24,31)(H,23,27,32)/t7-,10-,11+,12-,13-,14+,17+,18+/m0/s1
InChIKey
GLOIXTDUORATHT-ZSTMEXGBSA-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-(1,3-thiazol-2-yl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

541.11145 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.11873 222.4
[M+Na]+ 564.10067 226.1
[M-H]- 540.10417 217.9
[M+NH4]+ 559.14527 223.7
[M+K]+ 580.07461 226.0
[M+H-H2O]+ 524.10871 208.5
[M+HCOO]- 586.10965 225.5
[M+CH3COO]- 600.12530 244.4
[M+Na-2H]- 562.08612 232.5
[M]+ 541.11090 238.8
[M]- 541.11200 238.8
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

patents stripe