CID 3009785

Schembl8222030

Structural Information

Molecular Formula
C10H13FN6O2S
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](S3)CO)O)F)N)N
InChI
InChI=1S/C10H13FN6O2S/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17/h2-4,6,9,18-19H,1H2,(H4,12,13,15,16)/t3-,4+,6-,9-/m1/s1
InChIKey
CHJNRPSUWOMJIA-AYQXTPAHSA-N
Compound name
(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

300.08047 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08775 161.7
[M+Na]+ 323.06969 173.4
[M-H]- 299.07319 161.9
[M+NH4]+ 318.11429 175.5
[M+K]+ 339.04363 167.6
[M+H-H2O]+ 283.07773 154.3
[M+HCOO]- 345.07867 174.6
[M+CH3COO]- 359.09432 172.1
[M+Na-2H]- 321.05514 159.9
[M]+ 300.07992 160.9
[M]- 300.08102 160.9
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