CID 6476943

(2r,3r,4s,5r)-2-(6-amino-4,5-dihydropurin-9-yl)-5-[(1e)-4,4-dibromobuta-1,3-dienyl]tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C13H15Br2N5O3
SMILES
C1=NC2C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/C=C(Br)Br)O)O
InChI
InChI=1S/C13H15Br2N5O3/c14-7(15)3-1-2-6-9(21)10(22)13(23-6)20-5-19-8-11(16)17-4-18-12(8)20/h1-6,8-10,12-13,21-22H,(H2,16,17,18)/b2-1+/t6-,8?,9-,10-,12?,13-/m1/s1
InChIKey
XKDOBTGYDSUGJC-FNRGVWFYSA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-[(1E)-4,4-dibromobuta-1,3-dienyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.95416 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.96144 174.1
[M+Na]+ 469.94338 183.1
[M-H]- 445.94688 178.4
[M+NH4]+ 464.98798 185.5
[M+K]+ 485.91732 168.0
[M+H-H2O]+ 429.95142 180.6
[M+HCOO]- 491.95236 182.0
[M+CH3COO]- 505.96801 183.9
[M+Na-2H]- 467.92883 174.1
[M]+ 446.95361 204.9
[M]- 446.95471 204.9
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

No patent data available for this compound.