CID 16073979

[(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-[[2-(2-pyridyl)ethylamino]methyl]benzofuran-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C37H46N4O8S
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=C5CNCCC6=CC=CC=N6
InChI
InChI=1S/C37H46N4O8S/c1-25(2)21-41(50(44,45)29-11-12-34-31(19-29)27(23-47-34)20-38-16-13-28-10-6-7-15-39-28)22-33(42)32(18-26-8-4-3-5-9-26)40-37(43)49-35-24-48-36-30(35)14-17-46-36/h3-12,15,19,23,25,30,32-33,35-36,38,42H,13-14,16-18,20-22,24H2,1-2H3,(H,40,43)/t30-,32-,33+,35-,36+/m0/s1
InChIKey
CFRMZUOYSVMTGF-XAWRLJRKSA-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-[(2-pyridin-2-ylethylamino)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

706.30365 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.31093 256.1
[M+Na]+ 729.29287 252.6
[M-H]- 705.29637 269.9
[M+NH4]+ 724.33747 254.4
[M+K]+ 745.26681 256.4
[M+H-H2O]+ 689.30091 251.0
[M+HCOO]- 751.30185 264.4
[M+CH3COO]- 765.31750 280.2
[M+Na-2H]- 727.27832 253.5
[M]+ 706.30310 264.5
[M]- 706.30420 264.6
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.