CID 512718

5,6-dibromotubercidin

Structural Information

Molecular Formula
C11H12Br2N4O4
SMILES
C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br)Br)N
InChI
InChI=1S/C11H12Br2N4O4/c12-5-4-9(14)15-2-16-10(4)17(8(5)13)11-7(20)6(19)3(1-18)21-11/h2-3,6-7,11,18-20H,1H2,(H2,14,15,16)/t3-,6-,7-,11-/m1/s1
InChIKey
ATBZHTMJKTZNPL-BBBNYMBOSA-N
Compound name
(2R,3R,4S,5R)-2-(4-amino-5,6-dibromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.92252 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.92980 166.8
[M+Na]+ 444.91174 178.0
[M-H]- 420.91524 172.1
[M+NH4]+ 439.95634 179.8
[M+K]+ 460.88568 163.4
[M+H-H2O]+ 404.91978 173.6
[M+HCOO]- 466.92072 177.4
[M+CH3COO]- 480.93637 178.2
[M+Na-2H]- 442.89719 168.5
[M]+ 421.92197 200.5
[M]- 421.92307 200.5
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.