CID 461305

Azbdutp

Structural Information

Molecular Formula
C9H13BrN5O13P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]
InChI
InChI=1S/C9H13BrN5O13P3/c10-4-2-15(9(17)12-8(4)16)7-1-5(13-14-11)6(26-7)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,5-7H,1,3H2,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t5-,6+,7+/m0/s1
InChIKey
IAGWDDBSYAGKSK-RRKCRQDMSA-N
Compound name
[[(2S,3S,5R)-3-azido-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.8906 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.89788 204.7
[M+Na]+ 593.87982 208.8
[M-H]- 569.88332 204.0
[M+NH4]+ 588.92442 236.6
[M+K]+ 609.85376 205.1
[M+H-H2O]+ 553.88786 193.5
[M+HCOO]- 615.88880 257.8
[M+CH3COO]- 629.90445 231.5
[M+Na-2H]- 591.86527 218.7
[M]+ 570.89005 209.6
[M]- 570.89115 209.6
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

No patent data available for this compound.