CID 49767806

L-alanine, n-[[[(2s,5r)-5-[3,4-dihydro-5-(2-methoxy-2-oxoethyl)-2,4-dioxo-1(2h)-pyrimidinyl]-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

Molecular Formula
C22H26N3O10P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)CC(=O)OC)OC3=CC=CC=C3
InChI
InChI=1S/C22H26N3O10P/c1-14(21(28)32-3)24-36(30,35-16-7-5-4-6-8-16)33-13-17-9-10-18(34-17)25-12-15(11-19(26)31-2)20(27)23-22(25)29/h4-10,12,14,17-18H,11,13H2,1-3H3,(H,24,30)(H,23,27,29)/t14-,17-,18+,36?/m0/s1
InChIKey
JMNAWGLRRSPIGF-ZQTGVSKTSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.13556 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.14284 212.1
[M+Na]+ 546.12478 214.3
[M-H]- 522.12828 217.7
[M+NH4]+ 541.16938 213.6
[M+K]+ 562.09872 216.1
[M+H-H2O]+ 506.13282 199.5
[M+HCOO]- 568.13376 233.0
[M+CH3COO]- 582.14941 242.3
[M+Na-2H]- 544.11023 209.6
[M]+ 523.13501 219.4
[M]- 523.13611 219.4
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.