CID 16076141

Schembl7106111

Structural Information

Molecular Formula
C13H14N4O5
SMILES
COC1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N
InChI
InChI=1S/C13H14N4O5/c1-21-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)22-13/h3,5,7,9-10,13,18-20H,4H2,1H3/t7-,9-,10-,13-/m1/s1
InChIKey
XLEAGPSRYCFDSX-QYVSTXNMSA-N
Compound name
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

306.0964 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10368 162.7
[M+Na]+ 329.08562 174.3
[M-H]- 305.08912 163.0
[M+NH4]+ 324.13022 173.5
[M+K]+ 345.05956 170.3
[M+H-H2O]+ 289.09366 148.5
[M+HCOO]- 351.09460 175.4
[M+CH3COO]- 365.11025 208.1
[M+Na-2H]- 327.07107 163.1
[M]+ 306.09585 160.6
[M]- 306.09695 160.6
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