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

literature stripe

Patent stripe

patents stripe