CID 12004118

Ethyl (2s)-2-[[[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-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C40H54N3O13PS
SMILES
CCOC(=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)OC5=CC=CC=C5
InChI
InChI=1S/C40H54N3O13PS/c1-6-51-38(45)28(4)42-57(47,56-32-10-8-7-9-11-32)26-54-31-14-12-29(13-15-31)22-35(41-40(46)55-37-25-53-39-34(37)20-21-52-39)36(44)24-43(23-27(2)3)58(48,49)33-18-16-30(50-5)17-19-33/h7-19,27-28,34-37,39,44H,6,20-26H2,1-5H3,(H,41,46)(H,42,47)/t28-,34-,35-,36+,37-,39+,57?/m0/s1
InChIKey
SQDSQUXARCJFEC-FDDHBTRCSA-N
Compound name
ethyl (2S)-2-[[[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-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.3115 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.31878 279.9
[M+Na]+ 870.30072 285.8
[M-H]- 846.30422 286.8
[M+NH4]+ 865.34532 284.9
[M+K]+ 886.27466 283.1
[M+H-H2O]+ 830.30876 263.2
[M+HCOO]- 892.30970 285.5
[M+CH3COO]- 906.32535 305.2
[M+Na-2H]- 868.28617 300.1
[M]+ 847.31095 310.1
[M]- 847.31205 310.1
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.