CID 469783

Methyl 2-methyl-3-[[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C21H28N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(NCC(C)C(=O)OC)OC3=CC=CC=C3
InChI
InChI=1S/C21H28N3O8P/c1-14(20(26)29-3)11-22-33(28,32-16-7-5-4-6-8-16)30-13-17-9-10-18(31-17)24-12-15(2)19(25)23-21(24)27/h4-8,12,14,17-18H,9-11,13H2,1-3H3,(H,22,28)(H,23,25,27)/t14?,17-,18+,33?/m0/s1
InChIKey
AJGMDGHIXNXJHW-CXCXQWOLSA-N
Compound name
methyl 2-methyl-3-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.1614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.16868 207.5
[M+Na]+ 504.15062 210.2
[M-H]- 480.15412 212.7
[M+NH4]+ 499.19522 211.2
[M+K]+ 520.12456 210.2
[M+H-H2O]+ 464.15866 195.1
[M+HCOO]- 526.15960 227.9
[M+CH3COO]- 540.17525 235.6
[M+Na-2H]- 502.13607 204.6
[M]+ 481.16085 211.9
[M]- 481.16195 211.9
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.