CID 49767803

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

Structural Information

Molecular Formula
C31H41F3N5O10P
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)NCCCCCCCCNC(=O)C(F)(F)F)OC3=CC=CC=C3
InChI
InChI=1S/C31H41F3N5O10P/c1-21(28(42)46-2)38-50(45,49-23-12-8-7-9-13-23)47-20-24-14-15-26(48-24)39-19-22(27(41)37-30(39)44)18-25(40)35-16-10-5-3-4-6-11-17-36-29(43)31(32,33)34/h7-9,12-15,19,21,24,26H,3-6,10-11,16-18,20H2,1-2H3,(H,35,40)(H,36,43)(H,38,45)(H,37,41,44)/t21-,24-,26+,50?/m0/s1
InChIKey
YXYHWXRAPYAGQX-JKAAHJJJSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-[2,4-dioxo-5-[2-oxo-2-[8-[(2,2,2-trifluoroacetyl)amino]octylamino]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

731.25433 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.26161 260.6
[M+Na]+ 754.24355 262.6
[M-H]- 730.24705 260.9
[M+NH4]+ 749.28815 241.1
[M+K]+ 770.21749 258.1
[M+H-H2O]+ 714.25159 244.4
[M+HCOO]- 776.25253 247.6
[M+CH3COO]- 790.26818 285.2
[M+Na-2H]- 752.22900 272.8
[M]+ 731.25378 274.5
[M]- 731.25488 274.5
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.