CID 135493906

Nsc680822

Structural Information

Molecular Formula
C16H17BrN4O8
SMILES
CC(=O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC3=C2C(=O)NC(=N3)Br)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H17BrN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-13-10(21)14(25)20-16(17)19-13/h5,9,11-12,15H,4H2,1-3H3,(H,19,20,25)/t9-,11-,12-,15-/m0/s1
InChIKey
DYSUQXLQPPCSST-OXUWNYNTSA-N
Compound name
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2-bromo-6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.02298 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.03026 189.5
[M+Na]+ 495.01220 200.7
[M-H]- 471.01570 195.6
[M+NH4]+ 490.05680 199.0
[M+K]+ 510.98614 193.0
[M+H-H2O]+ 455.02024 188.1
[M+HCOO]- 517.02118 202.5
[M+CH3COO]- 531.03683 224.9
[M+Na-2H]- 492.99765 188.2
[M]+ 472.02243 215.4
[M]- 472.02353 215.4
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.