CID 96544

8-bromoadenosine

Structural Information

Molecular Formula
C10H12BrN5O4
SMILES
C1=NC(=C2C(=N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey
VJUPMOPLUQHMLE-UUOKFMHZSA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

2000
Patents

345.00726 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.01454 166.2
[M+Na]+ 367.99648 179.4
[M-H]- 343.99998 169.8
[M+NH4]+ 363.04108 179.6
[M+K]+ 383.97042 168.4
[M+H-H2O]+ 328.00452 164.8
[M+HCOO]- 390.00546 180.2
[M+CH3COO]- 404.02111 178.4
[M+Na-2H]- 365.98193 168.4
[M]+ 345.00671 184.9
[M]- 345.00781 184.9
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