CID 453189

130829-12-8

Structural Information

Molecular Formula
C15H20Cl3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC(Cl)(Cl)Cl)N=[N+]=[N-]
InChI
InChI=1S/C15H20Cl3N6O8P/c1-7-5-24(14(27)20-12(7)25)11-4-9(21-23-19)10(31-11)6-30-33(28,32-15(16,17)18)22-8(2)13(26)29-3/h5,8-11H,4,6H2,1-3H3,(H,22,28)(H,20,25,27)/t8-,9-,10+,11+,33?/m0/s1
InChIKey
RORNFZMTNHHWRA-IJOWBKSBSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(trichloromethoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.0146 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.02188 214.5
[M+Na]+ 571.00382 217.8
[M-H]- 547.00732 218.8
[M+NH4]+ 566.04842 218.3
[M+K]+ 586.97776 212.8
[M+H-H2O]+ 531.01186 210.4
[M+HCOO]- 593.01280 225.7
[M+CH3COO]- 607.02845 241.6
[M+Na-2H]- 568.98927 218.9
[M]+ 548.01405 219.7
[M]- 548.01515 219.7
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.