CID 97186

21193-80-6

Structural Information

Molecular Formula
C11H13BrN4O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)Br
InChI
InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKey
ZWTPRQXZXQEKFT-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

11
Patents

344.01202 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.01930 168.0
[M+Na]+ 367.00124 180.7
[M-H]- 343.00474 172.5
[M+NH4]+ 362.04584 182.6
[M+K]+ 382.97518 169.6
[M+H-H2O]+ 327.00928 166.9
[M+HCOO]- 389.01022 182.8
[M+CH3COO]- 403.02587 180.3
[M+Na-2H]- 364.98669 169.8
[M]+ 344.01147 186.5
[M]- 344.01257 186.5
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