CID 480122

2-[({[3-(azadiazomvinyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-2-yl]methoxy}phenoxycarbonyl)amino]ethyl acetate

Structural Information

Molecular Formula
C20H25N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCCOC(=O)C)OC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C20H25N6O8P/c1-13-11-26(20(29)23-19(13)28)18-10-16(24-25-21)17(33-18)12-32-35(30,22-8-9-31-14(2)27)34-15-6-4-3-5-7-15/h3-7,11,16-18H,8-10,12H2,1-2H3,(H,22,30)(H,23,28,29)/t16-,17+,18+,35?/m0/s1
InChIKey
HKGNUYJTHMAKNG-IYKQBRMZSA-N
Compound name
2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.14716 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.15444 209.2
[M+Na]+ 531.13638 210.6
[M-H]- 507.13988 217.4
[M+NH4]+ 526.18098 211.7
[M+K]+ 547.11032 205.6
[M+H-H2O]+ 491.14442 199.8
[M+HCOO]- 553.14536 237.1
[M+CH3COO]- 567.16101 241.9
[M+Na-2H]- 529.12183 214.8
[M]+ 508.14661 210.9
[M]- 508.14771 210.9
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.