CID 118389446

1810869-23-8

Structural Information

Molecular Formula
C13H13ClN4O3
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=CC3=C(N=C(N=C32)Cl)N)O)CO
InChI
InChI=1S/C13H13ClN4O3/c1-2-13(6-19)8(20)5-9(21-13)18-4-3-7-10(15)16-12(14)17-11(7)18/h1,3-4,8-9,19-20H,5-6H2,(H2,15,16,17)/t8-,9+,13+/m0/s1
InChIKey
QNBRWIDODCWXKA-IGJMFERPSA-N
Compound name
(2R,3S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

308.06763 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07491 165.8
[M+Na]+ 331.05685 179.2
[M-H]- 307.06035 165.5
[M+NH4]+ 326.10145 179.0
[M+K]+ 347.03079 171.5
[M+H-H2O]+ 291.06489 152.4
[M+HCOO]- 353.06583 173.6
[M+CH3COO]- 367.08148 174.9
[M+Na-2H]- 329.04230 166.1
[M]+ 308.06708 162.0
[M]- 308.06818 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe