CID 49767805

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

Structural Information

Molecular Formula
C35H49F3N5O10P
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)NCCCCCCCCCCCCNC(=O)C(F)(F)F)OC3=CC=CC=C3
InChI
InChI=1S/C35H49F3N5O10P/c1-25(32(46)50-2)42-54(49,53-27-16-12-11-13-17-27)51-24-28-18-19-30(52-28)43-23-26(31(45)41-34(43)48)22-29(44)39-20-14-9-7-5-3-4-6-8-10-15-21-40-33(47)35(36,37)38/h11-13,16-19,23,25,28,30H,3-10,14-15,20-22,24H2,1-2H3,(H,39,44)(H,40,47)(H,42,49)(H,41,45,48)/t25-,28-,30+,54?/m0/s1
InChIKey
RZXSWFXMPHDDPF-SNAYXIHWSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-[2,4-dioxo-5-[2-oxo-2-[12-[(2,2,2-trifluoroacetyl)amino]dodecylamino]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

787.3169 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.32418 270.0
[M+Na]+ 810.30612 274.7
[M-H]- 786.30962 252.1
[M+NH4]+ 805.35072 254.1
[M+K]+ 826.28006 265.2
[M+H-H2O]+ 770.31416 250.9
[M+HCOO]- 832.31510 259.1
[M+CH3COO]- 846.33075 295.8
[M+Na-2H]- 808.29157 285.2
[M]+ 787.31635 286.7
[M]- 787.31745 286.7
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.