CID 9885936

A134974

Structural Information

Molecular Formula
C11H14IN5O2
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=C(C3=C(N=CN=C32)N)I)O)O)N
InChI
InChI=1S/C11H14IN5O2/c12-4-2-17(6-1-5(13)8(18)9(6)19)11-7(4)10(14)15-3-16-11/h2-3,5-6,8-9,18-19H,1,13H2,(H2,14,15,16)/t5-,6+,8+,9-/m0/s1
InChIKey
NSXJHIFQIZKLGF-LWIVVEGESA-N
Compound name
(1S,2R,3S,5R)-3-amino-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

5
Patents

375.01923 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02651 173.0
[M+Na]+ 398.00845 174.9
[M+NH4]+ 393.05305 174.4
[M+K]+ 413.98239 177.8
[M-H]- 374.01195 168.0
[M+Na-2H]- 395.99390 162.8
[M]+ 375.01868 170.3
[M]- 375.01978 170.3
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