CID 5271818

Schembl6720012

Structural Information

Molecular Formula
C16H19N3O9
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CN=C(C2=O)C(=O)N)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H19N3O9/c1-7(20)25-6-10-12(26-8(2)21)13(27-9(3)22)16(28-10)19-5-4-18-11(14(17)23)15(19)24/h4-5,10,12-13,16H,6H2,1-3H3,(H2,17,23)/t10-,12-,13-,16-/m1/s1
InChIKey
WUPHZGTXQYFBSE-XNIJJKJLSA-N
Compound name
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

397.11212 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11940 183.2
[M+Na]+ 420.10134 189.3
[M-H]- 396.10484 188.3
[M+NH4]+ 415.14594 191.2
[M+K]+ 436.07528 191.1
[M+H-H2O]+ 380.10938 175.0
[M+HCOO]- 442.11032 200.4
[M+CH3COO]- 456.12597 222.9
[M+Na-2H]- 418.08679 179.6
[M]+ 397.11157 189.6
[M]- 397.11267 189.6
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.