CID 473803

Chembl1791455

Structural Information

Molecular Formula
C20H26N7O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)NC)O)N=[N+]=[N-]
InChI
InChI=1S/C20H26N7O7P/c1-12-10-27(20(30)23-18(12)28)17-9-14(24-26-21)16(34-17)11-33-35(31,32)25-15(19(29)22-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,29)(H,23,28,30)(H2,25,31,32)/t14-,15-,16+,17+/m0/s1
InChIKey
LAIZPUMVWPGTGK-MWDXBVQZSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

507.16315 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.17043 208.6
[M+Na]+ 530.15237 208.6
[M-H]- 506.15587 215.5
[M+NH4]+ 525.19697 210.2
[M+K]+ 546.12631 203.1
[M+H-H2O]+ 490.16041 199.6
[M+HCOO]- 552.16135 234.9
[M+CH3COO]- 566.17700 243.4
[M+Na-2H]- 528.13782 213.4
[M]+ 507.16260 206.0
[M]- 507.16370 206.0
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.