CID 16729720

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]butanoate

Structural Information

Molecular Formula
C41H56N3O13PS
SMILES
CC[C@@H](C(=O)OCC)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/C41H56N3O13PS/c1-6-35(39(46)52-7-2)43-58(48,57-32-11-9-8-10-12-32)27-55-31-15-13-29(14-16-31)23-36(42-41(47)56-38-26-54-40-34(38)21-22-53-40)37(45)25-44(24-28(3)4)59(49,50)33-19-17-30(51-5)18-20-33/h8-20,28,34-38,40,45H,6-7,21-27H2,1-5H3,(H,42,47)(H,43,48)/t34-,35-,36-,37+,38-,40+,58?/m0/s1
InChIKey
HUZNIWBODIOGPC-FUDMEDLJSA-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]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.32715 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.33443 282.7
[M+Na]+ 884.31637 288.6
[M-H]- 860.31987 289.6
[M+NH4]+ 879.36097 287.7
[M+K]+ 900.29031 285.8
[M+H-H2O]+ 844.32441 265.9
[M+HCOO]- 906.32535 288.2
[M+CH3COO]- 920.34100 307.7
[M+Na-2H]- 882.30182 303.0
[M]+ 861.32660 313.0
[M]- 861.32770 313.0
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.