CID 16073980

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

Structural Information

Molecular Formula
C36H42N4O9S
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=CN=CC=C6
InChI
InChI=1S/C36H42N4O9S/c1-23(2)19-40(50(44,45)27-10-11-32-29(16-27)26(21-47-32)18-38-34(42)25-9-6-13-37-17-25)20-31(41)30(15-24-7-4-3-5-8-24)39-36(43)49-33-22-48-35-28(33)12-14-46-35/h3-11,13,16-17,21,23,28,30-31,33,35,41H,12,14-15,18-20,22H2,1-2H3,(H,38,42)(H,39,43)/t28-,30-,31+,33-,35+/m0/s1
InChIKey
VPTRLPFWBJTZGO-IBXNNADASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.2673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.27458 253.7
[M+Na]+ 729.25652 250.0
[M-H]- 705.26002 267.8
[M+NH4]+ 724.30112 251.7
[M+K]+ 745.23046 255.2
[M+H-H2O]+ 689.26456 249.2
[M+HCOO]- 751.26550 261.6
[M+CH3COO]- 765.28115 279.8
[M+Na-2H]- 727.24197 274.5
[M]+ 706.26675 294.1
[M]- 706.26785 294.1
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.