CID 3006620

6-thiocarboxamidouridine 2',3',5'-triacetate

Structural Information

Molecular Formula
C16H19N3O9S
SMILES
CC(=O)OC[C@@H]1C(C([C@@H](O1)N2C(=CC(=O)NC2=O)C(=S)N)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H19N3O9S/c1-6(20)25-5-10-12(26-7(2)21)13(27-8(3)22)15(28-10)19-9(14(17)29)4-11(23)18-16(19)24/h4,10,12-13,15H,5H2,1-3H3,(H2,17,29)(H,18,23,24)/t10-,12?,13?,15-/m1/s1
InChIKey
GIBAOIVUUSWPRH-DPBOGPHSSA-N
Compound name
[(2R,5R)-3,4-diacetyloxy-5-(6-carbamothioyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0842 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09148 192.5
[M+Na]+ 452.07342 198.5
[M-H]- 428.07692 196.2
[M+NH4]+ 447.11802 199.1
[M+K]+ 468.04736 197.9
[M+H-H2O]+ 412.08146 185.4
[M+HCOO]- 474.08240 203.1
[M+CH3COO]- 488.09805 225.3
[M+Na-2H]- 450.05887 186.3
[M]+ 429.08365 198.9
[M]- 429.08475 198.9
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.