CID 511244

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 2-cyanoethyl hexyl phosphate

Structural Information

Molecular Formula
C19H29N6O7P
SMILES
CCCCCCOP(=O)(OCCC#N)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C19H29N6O7P/c1-3-4-5-6-9-29-33(28,30-10-7-8-20)31-13-16-15(23-24-21)11-17(32-16)25-12-14(2)18(26)22-19(25)27/h12,15-17H,3-7,9-11,13H2,1-2H3,(H,22,26,27)/t15-,16+,17+,33?/m0/s1
InChIKey
GFHRNRPDKSADDV-YZVQADEVSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl hexyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.18353 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.19081 202.7
[M+Na]+ 507.17275 206.6
[M-H]- 483.17625 205.2
[M+NH4]+ 502.21735 206.4
[M+K]+ 523.14669 201.4
[M+H-H2O]+ 467.18079 187.6
[M+HCOO]- 529.18173 225.0
[M+CH3COO]- 543.19738 243.6
[M+Na-2H]- 505.15820 205.9
[M]+ 484.18298 201.5
[M]- 484.18408 201.5
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.