CID 3011016

[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-(2,2,2-trifluoro-ethoxy)-phosphorylamino]-acetic acid methyl ester

Structural Information

Molecular Formula
C15H20F3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCC(=O)OC)OCC(F)(F)F)N=[N+]=[N-]
InChI
InChI=1S/C15H20F3N6O8P/c1-8-5-24(14(27)21-13(8)26)11-3-9(22-23-19)10(32-11)6-30-33(28,20-4-12(25)29-2)31-7-15(16,17)18/h5,9-11H,3-4,6-7H2,1-2H3,(H,20,28)(H,21,26,27)/t9-,10+,11+,33?/m0/s1
InChIKey
KCXOAISRPNAOPJ-SIACWOMSSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trifluoroethoxy)phosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.10324 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.11052 199.8
[M+Na]+ 523.09246 203.4
[M-H]- 499.09596 201.6
[M+NH4]+ 518.13706 221.5
[M+K]+ 539.06640 198.8
[M+H-H2O]+ 483.10050 190.5
[M+HCOO]- 545.10144 241.0
[M+CH3COO]- 559.11709 238.3
[M+Na-2H]- 521.07791 206.7
[M]+ 500.10269 198.8
[M]- 500.10379 198.8
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.