CID 49767804

L-alanine, n-[[[(2s,5r)-5-[3,4-dihydro-2,4-dioxo-5-[2-oxo-2-[[6-[(trifluoroacetyl)amino]decyl]amino]ethyl]-1(2h)-pyrimidinyl]-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

Molecular Formula
C33H45F3N5O10P
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)NCCCCCCCCCCNC(=O)C(F)(F)F)OC3=CC=CC=C3
InChI
InChI=1S/C33H45F3N5O10P/c1-23(30(44)48-2)40-52(47,51-25-14-10-9-11-15-25)49-22-26-16-17-28(50-26)41-21-24(29(43)39-32(41)46)20-27(42)37-18-12-7-5-3-4-6-8-13-19-38-31(45)33(34,35)36/h9-11,14-17,21,23,26,28H,3-8,12-13,18-20,22H2,1-2H3,(H,37,42)(H,38,45)(H,40,47)(H,39,43,46)/t23-,26-,28+,52?/m0/s1
InChIKey
GHYCDBDSSNODEI-LFBATEJCSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-[2,4-dioxo-5-[2-oxo-2-[10-[(2,2,2-trifluoroacetyl)amino]decylamino]ethyl]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

759.28564 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.29292 264.0
[M+Na]+ 782.27486 268.6
[M-H]- 758.27836 246.3
[M+NH4]+ 777.31946 247.6
[M+K]+ 798.24880 259.4
[M+H-H2O]+ 742.28290 252.2
[M+HCOO]- 804.28384 253.4
[M+CH3COO]- 818.29949 290.5
[M+Na-2H]- 780.26031 279.0
[M]+ 759.28509 280.6
[M]- 759.28619 280.6
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.