CID 11587892

Ana773

Structural Information

Molecular Formula
C12H14N4O5S
SMILES
CC(=O)O[C@@H]1C[C@H](O[C@H]1N2C3=NC(=NC=C3SC2=O)N)CO
InChI
InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)/t6-,7+,10+/m0/s1
InChIKey
HOOMGTNENMZAFP-NYNCVSEMSA-N
Compound name
[(2R,3R,5S)-2-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1065
Patents

326.06848 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07576 170.1
[M+Na]+ 349.05770 180.9
[M-H]- 325.06120 174.8
[M+NH4]+ 344.10230 183.5
[M+K]+ 365.03164 178.6
[M+H-H2O]+ 309.06574 164.0
[M+HCOO]- 371.06668 184.8
[M+CH3COO]- 385.08233 203.8
[M+Na-2H]- 347.04315 168.9
[M]+ 326.06793 175.9
[M]- 326.06903 175.9
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

patents stripe