CID 490309

2-(6-aminopurin-9-yl)-5-(2,2-dibromovinyl)oxolane-3,4-diol

Structural Information

Molecular Formula
C11H11Br2N5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=C(Br)Br)O)O)N
InChI
InChI=1S/C11H11Br2N5O3/c12-5(13)1-4-7(19)8(20)11(21-4)18-3-17-6-9(14)15-2-16-10(6)18/h1-4,7-8,11,19-20H,(H2,14,15,16)/t4-,7-,8-,11-/m1/s1
InChIKey
OMVJOQTWOUXKJW-TZQXKBMNSA-N
Compound name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2,2-dibromoethenyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.92285 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.93013 164.1
[M+Na]+ 441.91207 174.9
[M-H]- 417.91557 169.2
[M+NH4]+ 436.95667 176.5
[M+K]+ 457.88601 160.4
[M+H-H2O]+ 401.92011 170.8
[M+HCOO]- 463.92105 174.6
[M+CH3COO]- 477.93670 175.5
[M+Na-2H]- 439.89752 166.5
[M]+ 418.92230 197.1
[M]- 418.92340 197.1
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.