CID 16073971

[(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-(1-piperidylmethyl)benzofuran-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H47N3O8S
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=C5CN6CCCCC6
InChI
InChI=1S/C35H47N3O8S/c1-24(2)19-38(47(41,42)27-11-12-32-29(18-27)26(22-44-32)20-37-14-7-4-8-15-37)21-31(39)30(17-25-9-5-3-6-10-25)36-35(40)46-33-23-45-34-28(33)13-16-43-34/h3,5-6,9-12,18,22,24,28,30-31,33-34,39H,4,7-8,13-17,19-21,23H2,1-2H3,(H,36,40)/t28-,30-,31+,33-,34+/m0/s1
InChIKey
BSGUOINIYINQSX-IFOFDEQYSA-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-(piperidin-1-ylmethyl)-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

669.3084 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.31568 247.6
[M+Na]+ 692.29762 243.5
[M-H]- 668.30112 260.6
[M+NH4]+ 687.34222 247.7
[M+K]+ 708.27156 247.4
[M+H-H2O]+ 652.30566 243.7
[M+HCOO]- 714.30660 251.7
[M+CH3COO]- 728.32225 271.3
[M+Na-2H]- 690.28307 242.2
[M]+ 669.30785 252.5
[M]- 669.30895 252.5
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.