CID 16073981

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[3-[[(2-benzylsulfanylacetyl)amino]methyl]benzofuran-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C39H47N3O9S2
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=CC5=C(C=C4)OC=C5CNC(=O)CSCC6=CC=CC=C6
InChI
InChI=1S/C39H47N3O9S2/c1-26(2)20-42(21-34(43)33(17-27-9-5-3-6-10-27)41-39(45)51-36-23-50-38-31(36)15-16-48-38)53(46,47)30-13-14-35-32(18-30)29(22-49-35)19-40-37(44)25-52-24-28-11-7-4-8-12-28/h3-14,18,22,26,31,33-34,36,38,43H,15-17,19-21,23-25H2,1-2H3,(H,40,44)(H,41,45)/t31-,33-,34+,36-,38+/m0/s1
InChIKey
UHKACRVNFWYPMZ-WSTPBXSRSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[[(2-benzylsulfanylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.2754 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.28268 269.6
[M+Na]+ 788.26462 265.1
[M-H]- 764.26812 283.0
[M+NH4]+ 783.30922 267.3
[M+K]+ 804.23856 269.4
[M+H-H2O]+ 748.27266 266.9
[M+HCOO]- 810.27360 273.7
[M+CH3COO]- 824.28925 287.1
[M+Na-2H]- 786.25007 291.1
[M]+ 765.27485 279.5
[M]- 765.27595 279.5
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.