CID 5311109

Chembl100421

Structural Information

Molecular Formula
C23H22N4O3
SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C3=C(N=CN=C32)NC4=CC=CC=C4)C5=CC=CC=C5)O)O
InChI
InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
InChIKey
YPWISWJHVQIXIL-DVHMWJAFSA-N
Compound name
(2R,3R,4S,5R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

19
Patents

402.1692 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17648 197.3
[M+Na]+ 425.15842 212.3
[M+NH4]+ 420.20302 203.8
[M+K]+ 441.13236 209.1
[M-H]- 401.16192 205.0
[M+Na-2H]- 423.14387 205.1
[M]+ 402.16865 201.6
[M]- 402.16975 201.6
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