CID 5482007

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

Structural Information

Molecular Formula
C20H25ClN3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H25ClN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-7,10,13,16-17H,8-9,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,16-,17+,33?/m0/s1
InChIKey
NPFAYFVOFDRGAI-MIOXLMGNSA-N
Compound name
methyl (2S)-2-[[(4-chlorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.10678 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.11406 207.7
[M+Na]+ 524.09600 212.6
[M-H]- 500.09950 213.7
[M+NH4]+ 519.14060 212.0
[M+K]+ 540.06994 211.5
[M+H-H2O]+ 484.10404 196.5
[M+HCOO]- 546.10498 224.1
[M+CH3COO]- 560.12063 237.5
[M+Na-2H]- 522.08145 204.6
[M]+ 501.10623 214.7
[M]- 501.10733 214.7
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.