CID 3010388

Chembl328824

Structural Information

Molecular Formula
C11H11ClIN3O4
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2Cl)I
InChI
InChI=1S/C11H11ClIN3O4/c12-9-6-4(13)1-16(10(6)15-3-14-9)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
GLPYFEIMSDFUHC-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

410.94827 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.95555 166.9
[M+Na]+ 433.93749 171.7
[M-H]- 409.94099 162.3
[M+NH4]+ 428.98209 176.2
[M+K]+ 449.91143 173.1
[M+H-H2O]+ 393.94553 157.3
[M+HCOO]- 455.94647 174.2
[M+CH3COO]- 469.96212 174.2
[M+Na-2H]- 431.92294 156.3
[M]+ 410.94772 167.9
[M]- 410.94882 167.9
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