CID 16729747

[4-[(2s,3r)-2-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]phenoxy]methyl-n-[(1s)-2-butoxy-1-methyl-2-oxo-ethyl]phosphonamidic acid

Structural Information

Molecular Formula
C36H54N3O13PS
SMILES
CCCCOC(=O)[C@H](C)NP(=O)(COC1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O
InChI
InChI=1S/C36H54N3O13PS/c1-6-7-17-48-34(41)25(4)38-53(43,44)23-51-28-10-8-26(9-11-28)19-31(37-36(42)52-33-22-50-35-30(33)16-18-49-35)32(40)21-39(20-24(2)3)54(45,46)29-14-12-27(47-5)13-15-29/h8-15,24-25,30-33,35,40H,6-7,16-23H2,1-5H3,(H,37,42)(H2,38,43,44)/t25-,30-,31-,32+,33-,35+/m0/s1
InChIKey
MDJDYGLLGBLDQC-GZIQPTBESA-N
Compound name
[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-N-[(2S)-1-butoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.3115 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.31878 269.2
[M+Na]+ 822.30072 273.7
[M-H]- 798.30422 274.9
[M+NH4]+ 817.34532 273.5
[M+K]+ 838.27466 272.5
[M+H-H2O]+ 782.30876 253.8
[M+HCOO]- 844.30970 274.3
[M+CH3COO]- 858.32535 297.0
[M+Na-2H]- 820.28617 289.6
[M]+ 799.31095 294.9
[M]- 799.31205 294.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.