CID 20279

Cladribine

Structural Information

Molecular Formula
C10H12ClN5O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O
InChI
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChIKey
PTOAARAWEBMLNO-KVQBGUIXSA-N
Compound name
(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2271
References

73223
Patents

285.06287 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07015 159.5
[M+Na]+ 308.05209 171.3
[M+NH4]+ 303.09669 165.1
[M+K]+ 324.02603 171.4
[M-H]- 284.05559 160.8
[M+Na-2H]- 306.03754 162.2
[M]+ 285.06232 161.4
[M]- 285.06342 161.4
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