CID 15957701

Schembl20419234

Structural Information

Molecular Formula
C11H13BrN4O3
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=C(C3=C(N=CN=C32)N)Br)CO
InChI
InChI=1S/C11H13BrN4O3/c12-6-2-16(10-8(6)9(13)14-4-15-10)11-7(18)1-5(3-17)19-11/h2,4-5,7,11,17-18H,1,3H2,(H2,13,14,15)/t5-,7+,11+/m0/s1
InChIKey
FGBFDJLMNQFXDN-AODONOJDSA-N
Compound name
(2R,3R,5S)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

328.0171 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02438 164.9
[M+Na]+ 351.00632 177.8
[M-H]- 327.00982 170.5
[M+NH4]+ 346.05092 180.8
[M+K]+ 366.98026 166.8
[M+H-H2O]+ 311.01436 163.7
[M+HCOO]- 373.01530 181.2
[M+CH3COO]- 387.03095 177.9
[M+Na-2H]- 348.99177 167.7
[M]+ 328.01655 183.6
[M]- 328.01765 183.6
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