CID 3006617

[(2r,5r)-3,4-diacetoxy-5-(3-oxo-5-thioxo-1,2,4-triazin-2-yl)tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C14H17N3O8S
SMILES
CC(=O)OC[C@@H]1C(C([C@@H](O1)N2C(=O)NC(=S)C=N2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H17N3O8S/c1-6(18)22-5-9-11(23-7(2)19)12(24-8(3)20)13(25-9)17-14(21)16-10(26)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/t9-,11?,12?,13-/m1/s1
InChIKey
PZKMCJFYHILVJG-SARFZWSYSA-N
Compound name
[(2R,5R)-3,4-diacetyloxy-5-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.07364 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08092 182.3
[M+Na]+ 410.06286 190.0
[M-H]- 386.06636 185.4
[M+NH4]+ 405.10746 190.1
[M+K]+ 426.03680 189.0
[M+H-H2O]+ 370.07090 175.0
[M+HCOO]- 432.07184 192.8
[M+CH3COO]- 446.08749 212.9
[M+Na-2H]- 408.04831 178.0
[M]+ 387.07309 189.7
[M]- 387.07419 189.7
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.