CID 5742940

(s)-2-[[(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]-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C18H26F3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)OC)OCC(F)(F)F)N=[N+]=[N-]
InChI
InChI=1S/C18H26F3N6O8P/c1-9(2)14(16(29)32-4)25-36(31,34-8-18(19,20)21)33-7-12-11(24-26-22)5-13(35-12)27-6-10(3)15(28)23-17(27)30/h6,9,11-14H,5,7-8H2,1-4H3,(H,25,31)(H,23,28,30)/t11-,12+,13+,14-,36?/m0/s1
InChIKey
PCVOYSAEWYJHAJ-JNVRITBNSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trifluoroethoxy)phosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.1502 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.15748 217.9
[M+Na]+ 565.13942 237.3
[M-H]- 541.14292 233.4
[M+NH4]+ 560.18402 232.6
[M+K]+ 581.11336 224.7
[M+H-H2O]+ 525.14746 203.2
[M+HCOO]- 587.14840 243.2
[M+CH3COO]- 601.16405 248.3
[M+Na-2H]- 563.12487 216.0
[M]+ 542.14965 208.6
[M]- 542.15075 208.6
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.