CID 493442

Schembl5393611

Structural Information

Molecular Formula
C13H16ClN5O4
SMILES
C1CC1NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C13H16ClN5O4/c14-13-17-10(16-5-1-2-5)7-11(18-13)19(4-15-7)12-9(22)8(21)6(3-20)23-12/h4-6,8-9,12,20-22H,1-3H2,(H,16,17,18)/t6-,8-,9-,12-/m1/s1
InChIKey
LFOKMAPKIRXQRJ-WOUKDFQISA-N
Compound name
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

341.08908 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09636 177.3
[M+Na]+ 364.07830 189.2
[M-H]- 340.08180 181.4
[M+NH4]+ 359.12290 183.2
[M+K]+ 380.05224 181.8
[M+H-H2O]+ 324.08634 170.2
[M+HCOO]- 386.08728 188.3
[M+CH3COO]- 400.10293 186.6
[M+Na-2H]- 362.06375 177.1
[M]+ 341.08853 182.5
[M]- 341.08963 182.5
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