CID 5479426

O(cl3et)-n(chexocoet)po3nh azt

Structural Information

Molecular Formula
C21H30Cl3N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)OCC(Cl)(Cl)Cl)N=[N+]=[N-]
InChI
InChI=1S/C21H30Cl3N6O8P/c1-12-9-30(20(33)26-18(12)31)17-8-15(27-29-25)16(38-17)10-35-39(34,36-11-21(22,23)24)28-13(2)19(32)37-14-6-4-3-5-7-14/h9,13-17H,3-8,10-11H2,1-2H3,(H,28,34)(H,26,31,33)/t13-,15-,16+,17+,39?/m0/s1
InChIKey
RTWCYTHNDGOOIM-SJVLTZAYSA-N
Compound name
cyclohexyl (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

630.09283 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.10011 234.6
[M+Na]+ 653.08205 233.4
[M-H]- 629.08555 240.0
[M+NH4]+ 648.12665 234.4
[M+K]+ 669.05599 228.4
[M+H-H2O]+ 613.09009 228.7
[M+HCOO]- 675.09103 240.9
[M+CH3COO]- 689.10668 255.9
[M+Na-2H]- 651.06750 236.4
[M]+ 630.09228 235.9
[M]- 630.09338 235.9
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.