CID 96545

8-bromoxanthosine

Structural Information

Molecular Formula
C10H11BrN4O6
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=O)N3)N=C2Br)O)O)O
InChI
InChI=1S/C10H11BrN4O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,13,14,19,20)/t2-,4-,5-,8-/m1/s1
InChIKey
YLAPSBFYSPSPLA-UMMCILCDSA-N
Compound name
8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

361.9862 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.99348 167.5
[M+Na]+ 384.97542 181.2
[M-H]- 360.97892 169.4
[M+NH4]+ 380.02002 179.3
[M+K]+ 400.94936 169.5
[M+H-H2O]+ 344.98346 167.1
[M+HCOO]- 406.98440 178.7
[M+CH3COO]- 421.00005 179.0
[M+Na-2H]- 382.96087 168.6
[M]+ 361.98565 185.9
[M]- 361.98675 185.9
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