CID 16073987

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

Structural Information

Molecular Formula
C35H41N3O10S
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=CO6
InChI
InChI=1S/C35H41N3O10S/c1-22(2)18-38(49(42,43)25-10-11-30-27(16-25)24(20-46-30)17-36-33(40)31-9-6-13-44-31)19-29(39)28(15-23-7-4-3-5-8-23)37-35(41)48-32-21-47-34-26(32)12-14-45-34/h3-11,13,16,20,22,26,28-29,32,34,39H,12,14-15,17-19,21H2,1-2H3,(H,36,40)(H,37,41)/t26-,28-,29+,32-,34+/m0/s1
InChIKey
GATFDWDHZVCKAT-AHXRQZFCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(furan-2-carbonylamino)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

695.2513 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.25858 261.9
[M+Na]+ 718.24052 267.1
[M-H]- 694.24402 268.7
[M+NH4]+ 713.28512 267.8
[M+K]+ 734.21446 277.3
[M+H-H2O]+ 678.24856 250.4
[M+HCOO]- 740.24950 268.5
[M+CH3COO]- 754.26515 276.7
[M+Na-2H]- 716.22597 276.8
[M]+ 695.25075 294.6
[M]- 695.25185 294.6
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.