CID 16073976

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

Structural Information

Molecular Formula
C37H43N3O9S
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)C6=CC=CC=C6
InChI
InChI=1S/C37H43N3O9S/c1-24(2)20-40(50(44,45)28-13-14-33-30(18-28)27(22-47-33)19-38-35(42)26-11-7-4-8-12-26)21-32(41)31(17-25-9-5-3-6-10-25)39-37(43)49-34-23-48-36-29(34)15-16-46-36/h3-14,18,22,24,29,31-32,34,36,41H,15-17,19-21,23H2,1-2H3,(H,38,42)(H,39,43)/t29-,31-,32+,34-,36+/m0/s1
InChIKey
SQENBNZGGVDWLH-UAKPDXKMSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(benzamidomethyl)-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

705.272 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.27928 257.1
[M+Na]+ 728.26122 253.1
[M-H]- 704.26472 272.0
[M+NH4]+ 723.30582 256.4
[M+K]+ 744.23516 258.2
[M+H-H2O]+ 688.26926 253.1
[M+HCOO]- 750.27020 265.7
[M+CH3COO]- 764.28585 280.0
[M+Na-2H]- 726.24667 282.3
[M]+ 705.27145 265.3
[M]- 705.27255 265.3
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.