CID 16729740

Butyl 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]acetate

Structural Information

Molecular Formula
C41H56N3O13PS
SMILES
CCCCOC(=O)CNP(=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/c1-5-6-21-52-39(46)24-42-58(48,57-33-10-8-7-9-11-33)28-55-32-14-12-30(13-15-32)23-36(43-41(47)56-38-27-54-40-35(38)20-22-53-40)37(45)26-44(25-29(2)3)59(49,50)34-18-16-31(51-4)17-19-34/h7-19,29,35-38,40,45H,5-6,20-28H2,1-4H3,(H,42,48)(H,43,47)/t35-,36-,37+,38-,40+,58?/m0/s1
InChIKey
JBKWKBOXPVDUPB-QSWFRVGDSA-N
Compound name
butyl 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]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.32715 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.33443 284.3
[M+Na]+ 884.31637 290.4
[M-H]- 860.31987 290.4
[M+NH4]+ 879.36097 289.0
[M+K]+ 900.29031 287.7
[M+H-H2O]+ 844.32441 267.7
[M+HCOO]- 906.32535 289.5
[M+CH3COO]- 920.34100 307.0
[M+Na-2H]- 882.30182 303.5
[M]+ 861.32660 312.3
[M]- 861.32770 312.3
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.