CID 464374

2cl-n(6)me-1-deaza-a

Structural Information

Molecular Formula
C12H15ClN4O4
SMILES
CNC1=CC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI
InChI=1S/C12H15ClN4O4/c1-14-5-2-7(13)16-11-8(5)15-4-17(11)12-10(20)9(19)6(3-18)21-12/h2,4,6,9-10,12,18-20H,3H2,1H3,(H,14,16)/t6-,9-,10-,12-/m1/s1
InChIKey
KNVYCABMZATMJX-XYHAGOFUSA-N
Compound name
(2R,3R,4S,5R)-2-[5-chloro-7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0782 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08548 168.6
[M+Na]+ 337.06742 179.4
[M-H]- 313.07092 170.9
[M+NH4]+ 332.11202 181.8
[M+K]+ 353.04136 175.0
[M+H-H2O]+ 297.07546 162.1
[M+HCOO]- 359.07640 181.2
[M+CH3COO]- 373.09205 179.4
[M+Na-2H]- 335.05287 169.4
[M]+ 314.07765 172.1
[M]- 314.07875 172.1
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

No patent data available for this compound.