CID 44179880

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

Structural Information

Molecular Formula
C22H28N3O8P
SMILES
C[C@@H](C(=O)OC(C)(C)C)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=CC(=O)NC2=O)OC3=CC=CC=C3
InChI
InChI=1S/C22H28N3O8P/c1-15(20(27)32-22(2,3)4)24-34(29,33-16-8-6-5-7-9-16)30-14-17-10-11-19(31-17)25-13-12-18(26)23-21(25)28/h5-13,15,17,19H,14H2,1-4H3,(H,24,29)(H,23,26,28)/t15-,17-,19+,34?/m0/s1
InChIKey
KMEUKPZRHSPBHF-JCIJGGONSA-N
Compound name
tert-butyl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

493.1614 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.16868 211.3
[M+Na]+ 516.15062 213.8
[M-H]- 492.15412 216.7
[M+NH4]+ 511.19522 214.3
[M+K]+ 532.12456 214.3
[M+H-H2O]+ 476.15866 199.2
[M+HCOO]- 538.15960 231.1
[M+CH3COO]- 552.17525 236.5
[M+Na-2H]- 514.13607 211.1
[M]+ 493.16085 216.2
[M]- 493.16195 216.2
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.