CID 3009784

Schembl8219423

Structural Information

Molecular Formula
C10H12FN5O2S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](S3)CO)O)F)N
InChI
InChI=1S/C10H12FN5O2S/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7-,10-/m1/s1
InChIKey
FUGLMDHVQLKYJO-GQTRHBFLSA-N
Compound name
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

285.06958 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07686 158.5
[M+Na]+ 308.05880 170.4
[M-H]- 284.06230 158.9
[M+NH4]+ 303.10340 173.3
[M+K]+ 324.03274 165.0
[M+H-H2O]+ 268.06684 151.2
[M+HCOO]- 330.06778 171.1
[M+CH3COO]- 344.08343 169.5
[M+Na-2H]- 306.04425 157.3
[M]+ 285.06903 158.9
[M]- 285.07013 158.9
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