CID 49767802

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

Structural Information

Molecular Formula
C29H37F3N5O10P
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)NCCCCCCNC(=O)C(F)(F)F)OC3=CC=CC=C3
InChI
InChI=1S/C29H37F3N5O10P/c1-19(26(40)44-2)36-48(43,47-21-10-6-5-7-11-21)45-18-22-12-13-24(46-22)37-17-20(25(39)35-28(37)42)16-23(38)33-14-8-3-4-9-15-34-27(41)29(30,31)32/h5-7,10-13,17,19,22,24H,3-4,8-9,14-16,18H2,1-2H3,(H,33,38)(H,34,41)(H,36,43)(H,35,39,42)/t19-,22-,24+,48?/m0/s1
InChIKey
RYWINKPYEGLYOP-CXOOAOEBSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-[2,4-dioxo-5-[2-oxo-2-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]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

703.223 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.23028 252.4
[M+Na]+ 726.21222 249.6
[M-H]- 702.21572 253.1
[M+NH4]+ 721.25682 234.5
[M+K]+ 742.18616 251.0
[M+H-H2O]+ 686.22026 236.5
[M+HCOO]- 748.22120 241.7
[M+CH3COO]- 762.23685 279.8
[M+Na-2H]- 724.19767 266.6
[M]+ 703.22245 268.4
[M]- 703.22355 268.4
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.