CID 3006169

24385-15-7

Structural Information

Molecular Formula
C11H11BrClN3O4
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2Cl)Br
InChI
InChI=1S/C11H11BrClN3O4/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/t5-,7-,8-,11-/m1/s1
InChIKey
CUKHVEVYOJENQF-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

362.96216 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.96944 169.6
[M+Na]+ 385.95138 184.4
[M-H]- 361.95488 174.6
[M+NH4]+ 380.99598 185.1
[M+K]+ 401.92532 172.4
[M+H-H2O]+ 345.95942 169.7
[M+HCOO]- 407.96036 179.7
[M+CH3COO]- 421.97601 182.5
[M+Na-2H]- 383.93683 171.4
[M]+ 362.96161 191.4
[M]- 362.96271 191.4
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