CID 5479425

O(cl3et)-n(hexocoet)po3nh azt

Structural Information

Molecular Formula
C21H32Cl3N6O8P
SMILES
CCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC(Cl)(Cl)Cl
InChI
InChI=1S/C21H32Cl3N6O8P/c1-4-5-6-7-8-35-19(32)14(3)28-39(34,37-12-21(22,23)24)36-11-16-15(27-29-25)9-17(38-16)30-10-13(2)18(31)26-20(30)33/h10,14-17H,4-9,11-12H2,1-3H3,(H,28,34)(H,26,31,33)/t14-,15-,16+,17+,39?/m0/s1
InChIKey
RLJOHVFPNQGZRB-JERDZJDDSA-N
Compound name
hexyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.10846 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.11574 241.0
[M+Na]+ 655.09768 241.7
[M-H]- 631.10118 244.4
[M+NH4]+ 650.14228 248.9
[M+K]+ 671.07162 235.8
[M+H-H2O]+ 615.10572 235.8
[M+HCOO]- 677.10666 261.3
[M+CH3COO]- 691.12231 258.0
[M+Na-2H]- 653.08313 242.9
[M]+ 632.10791 248.1
[M]- 632.10901 248.1
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.