CID 135462273

8-bromoinosine

Structural Information

Molecular Formula
C10H11BrN4O5
SMILES
C1=NC2=C(C(=O)N1)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI
InChI=1S/C10H11BrN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)/t3-,5-,6-,9-/m1/s1
InChIKey
XCAXTILLADBPII-UUOKFMHZSA-N
Compound name
8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

95
Patents

345.99127 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.99855 165.0
[M+Na]+ 368.98049 178.6
[M-H]- 344.98399 167.9
[M+NH4]+ 364.02509 178.1
[M+K]+ 384.95443 167.6
[M+H-H2O]+ 328.98853 164.5
[M+HCOO]- 390.98947 177.5
[M+CH3COO]- 405.00512 177.2
[M+Na-2H]- 366.96594 167.1
[M]+ 345.99072 184.2
[M]- 345.99182 184.2
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