CID 49767813

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

Structural Information

Molecular Formula
C24H28F3N4O9P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)CCCNC(=O)C(F)(F)F)OC3=CC=CC=C3
InChI
InChI=1S/C24H28F3N4O9P/c1-15(21(33)37-2)30-41(36,40-17-8-4-3-5-9-17)38-14-18-10-11-19(39-18)31-13-16(20(32)29-23(31)35)7-6-12-28-22(34)24(25,26)27/h3-5,8-11,13,15,18-19H,6-7,12,14H2,1-2H3,(H,28,34)(H,30,36)(H,29,32,35)/t15-,18-,19+,41?/m0/s1
InChIKey
WMOVDYSDBOZAOJ-FVFPESAXSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-[2,4-dioxo-5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]pyrimidin-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

604.1546 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.16188 230.4
[M+Na]+ 627.14382 231.5
[M-H]- 603.14732 231.9
[M+NH4]+ 622.18842 228.4
[M+K]+ 643.11776 231.9
[M+H-H2O]+ 587.15186 215.3
[M+HCOO]- 649.15280 246.7
[M+CH3COO]- 663.16845 258.6
[M+Na-2H]- 625.12927 227.9
[M]+ 604.15405 232.4
[M]- 604.15515 232.4
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.