CID 513523

Chembl330193

Structural Information

Molecular Formula
C19H26N4O12
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)NCCO)O)O)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C19H26N4O12/c1-32-12-11(28)17(23-4-2-9(26)22-19(23)31)34-13(12)14(15(20)29)35-18-10(27)7(25)6-8(33-18)16(30)21-3-5-24/h2,4,6-7,10-14,17-18,24-25,27-28H,3,5H2,1H3,(H2,20,29)(H,21,30)(H,22,26,31)/t7-,10-,11+,12-,13-,14+,17+,18+/m0/s1
InChIKey
CEAIYZHVWFGVPT-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-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

502.15472 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.16200 217.0
[M+Na]+ 525.14394 217.4
[M-H]- 501.14744 211.2
[M+NH4]+ 520.18854 216.8
[M+K]+ 541.11788 216.7
[M+H-H2O]+ 485.15198 203.6
[M+HCOO]- 547.15292 218.9
[M+CH3COO]- 561.16857 240.6
[M+Na-2H]- 523.12939 233.2
[M]+ 502.15417 226.0
[M]- 502.15527 226.0
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.