CID 16073982

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

Structural Information

Molecular Formula
C39H47N3O10S2
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)CS(=O)CC6=CC=CC=C6
InChI
InChI=1S/C39H47N3O10S2/c1-26(2)20-42(21-34(43)33(17-27-9-5-3-6-10-27)41-39(45)52-36-23-51-38-31(36)15-16-49-38)54(47,48)30-13-14-35-32(18-30)29(22-50-35)19-40-37(44)25-53(46)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+,53?/m0/s1
InChIKey
PQQYJRMBGPIGSY-WVLXEUJGSA-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-benzylsulfinylacetyl)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

781.27026 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.27754 271.7
[M+Na]+ 804.25948 279.4
[M-H]- 780.26298 279.3
[M+NH4]+ 799.30408 278.5
[M+K]+ 820.23342 282.5
[M+H-H2O]+ 764.26752 258.7
[M+HCOO]- 826.26846 279.0
[M+CH3COO]- 840.28411 289.7
[M+Na-2H]- 802.24493 290.5
[M]+ 781.26971 313.2
[M]- 781.27081 313.2
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.