CID 11234476

Isotorabine

Structural Information

Molecular Formula
C14H16N4O7S
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C3=NC(=NC=C3SC2=O)N)CO
InChI
InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)/t7-,9-,10-,12-/m1/s1
InChIKey
ZWELIJXAKMASLK-UGKPPGOTSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1584
Patents

384.07397 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08125 186.5
[M+Na]+ 407.06319 194.5
[M+NH4]+ 402.10779 189.2
[M+K]+ 423.03713 195.6
[M-H]- 383.06669 186.2
[M+Na-2H]- 405.04864 185.7
[M]+ 384.07342 187.4
[M]- 384.07452 187.4
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