CID 482775

Schembl9166225

Structural Information

Molecular Formula
C14H20N6O2S
SMILES
CN(C1CC1)C2=NC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](S4)CO)O)N
InChI
InChI=1S/C14H20N6O2S/c1-19(7-2-3-7)12-11-13(18-14(15)17-12)20(6-16-11)10-4-8(22)9(5-21)23-10/h6-10,21-22H,2-5H2,1H3,(H2,15,17,18)/t8-,9+,10+/m0/s1
InChIKey
CFKRMLSXNIWSFI-IVZWLZJFSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

336.13684 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14412 174.3
[M+Na]+ 359.12606 185.1
[M-H]- 335.12956 180.0
[M+NH4]+ 354.17066 182.5
[M+K]+ 375.10000 178.0
[M+H-H2O]+ 319.13410 167.7
[M+HCOO]- 381.13504 188.6
[M+CH3COO]- 395.15069 184.0
[M+Na-2H]- 357.11151 172.5
[M]+ 336.13629 178.4
[M]- 336.13739 178.4
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