CID 5327118

5'-chloro-5'-deoxyadenosine

Structural Information

Molecular Formula
C10H12ClN5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O)N
InChI
InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKey
IYSNPOMTKFZDHZ-KQYNXXCUSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

211
Patents

285.06287 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07015 161.2
[M+Na]+ 308.05209 172.7
[M-H]- 284.05559 162.9
[M+NH4]+ 303.09669 174.4
[M+K]+ 324.02603 168.3
[M+H-H2O]+ 268.06013 153.5
[M+HCOO]- 330.06107 173.8
[M+CH3COO]- 344.07672 172.3
[M+Na-2H]- 306.03754 162.6
[M]+ 285.06232 163.4
[M]- 285.06342 163.4
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