CID 464380

1-deaza-2-chloro-n(6)-cyclopentyladenosine

Structural Information

Molecular Formula
C16H21ClN4O4
SMILES
C1CCC(C1)NC2=CC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl
InChI
InChI=1S/C16H21ClN4O4/c17-11-5-9(19-8-3-1-2-4-8)12-15(20-11)21(7-18-12)16-14(24)13(23)10(6-22)25-16/h5,7-8,10,13-14,16,22-24H,1-4,6H2,(H,19,20)/t10-,13-,14-,16-/m1/s1
InChIKey
ZQSTWOIIMKNFPE-DSPGLSBSSA-N
Compound name
(2R,3R,4S,5R)-2-[5-chloro-7-(cyclopentylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

12
Patents

368.12512 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13240 182.6
[M+Na]+ 391.11434 190.5
[M-H]- 367.11784 187.7
[M+NH4]+ 386.15894 194.8
[M+K]+ 407.08828 185.9
[M+H-H2O]+ 351.12238 175.8
[M+HCOO]- 413.12332 193.2
[M+CH3COO]- 427.13897 191.8
[M+Na-2H]- 389.09979 179.0
[M]+ 368.12457 183.3
[M]- 368.12567 183.3
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.