CID 3011897

Umm-766

Structural Information

Molecular Formula
C12H15FN4O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)F)CO)O)O
InChI
InChI=1S/C12H15FN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKey
YOAGQSGRMBEQCY-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

198
Patents

298.10773 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11501 162.8
[M+Na]+ 321.09695 174.2
[M-H]- 297.10045 163.9
[M+NH4]+ 316.14155 177.6
[M+K]+ 337.07089 170.6
[M+H-H2O]+ 281.10499 155.9
[M+HCOO]- 343.10593 178.5
[M+CH3COO]- 357.12158 173.9
[M+Na-2H]- 319.08240 164.2
[M]+ 298.10718 163.0
[M]- 298.10828 163.0
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.