CID 16077061

[[4-[4-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]phenyl]oxazol-2-yl]-phenyl-methyl] acetate

Structural Information

Molecular Formula
C39H45N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)C5=COC(=N5)C(C6=CC=CC=C6)OC(=O)C
InChI
InChI=1S/C39H45N3O10S/c1-25(2)21-42(22-34(44)32(20-27-10-6-4-7-11-27)41-39(45)52-35-24-50-38-31(35)18-19-48-38)53(46,47)30-16-14-28(15-17-30)33-23-49-37(40-33)36(51-26(3)43)29-12-8-5-9-13-29/h4-17,23,25,31-32,34-36,38,44H,18-22,24H2,1-3H3,(H,41,45)/t31-,32-,34+,35-,36?,38+/m0/s1
InChIKey
FXKJOVXEWPNCHI-OFYZDGHYSA-N
Compound name
[[4-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-1,3-oxazol-2-yl]-phenylmethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.2826 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.28988 262.1
[M+Na]+ 770.27182 256.4
[M-H]- 746.27532 278.0
[M+NH4]+ 765.31642 257.2
[M+K]+ 786.24576 263.0
[M+H-H2O]+ 730.27986 257.5
[M+HCOO]- 792.28080 267.7
[M+CH3COO]- 806.29645 284.0
[M+Na-2H]- 768.25727 279.1
[M]+ 747.28205 298.9
[M]- 747.28315 298.9
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.