CID 513580

(2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-n-(5h-thiadiazol-2-yl)-3,4-dihydro-2h-pyran-6-carboxamide

Structural Information

Molecular Formula
C19H24N6O11S
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)NN3N=CCS3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C19H24N6O11S/c1-33-12-11(29)17(24-4-2-9(27)22-19(24)32)35-13(12)14(15(20)30)36-18-10(28)7(26)6-8(34-18)16(31)23-25-21-3-5-37-25/h2-4,6-7,10-14,17-18,26,28-29H,5H2,1H3,(H2,20,30)(H,23,31)(H,22,27,32)/t7-,10-,11+,12-,13-,14+,17+,18+/m0/s1
InChIKey
XQGABKSRNMVVLE-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-(5H-thiadiazol-2-yl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.1224 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.12968 219.4
[M+Na]+ 567.11162 222.0
[M-H]- 543.11512 212.8
[M+NH4]+ 562.15622 219.7
[M+K]+ 583.08556 221.6
[M+H-H2O]+ 527.11966 205.2
[M+HCOO]- 589.12060 221.6
[M+CH3COO]- 603.13625 225.8
[M+Na-2H]- 565.09707 226.9
[M]+ 544.12185 233.0
[M]- 544.12295 233.0
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.