CID 495011

Nsc640646

Structural Information

Molecular Formula
C11H13F2N5O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CSC(F)F)O)O)N
InChI
InChI=1S/C11H13F2N5O3S/c12-11(13)22-1-4-6(19)7(20)10(21-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10-11,19-20H,1H2,(H2,14,15,16)/t4-,6-,7-,10-/m0/s1
InChIKey
OEDUNIMOWCCRBV-DEGSGYPDSA-N
Compound name
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(difluoromethylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0707 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07798 168.0
[M+Na]+ 356.05992 178.9
[M-H]- 332.06342 167.5
[M+NH4]+ 351.10452 179.3
[M+K]+ 372.03386 174.8
[M+H-H2O]+ 316.06796 159.8
[M+HCOO]- 378.06890 177.6
[M+CH3COO]- 392.08455 177.7
[M+Na-2H]- 354.04537 165.3
[M]+ 333.07015 169.0
[M]- 333.07125 169.0
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.