CID 6480338

[(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-[(3z)-3-[(5-methyl-2-thienyl)methylene]-2-oxo-indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H41N3O8S2
SMILES
CC1=CC=C(S1)/C=C\2/C3=C(C=CC(=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C)NC2=O
InChI
InChI=1S/C35H41N3O8S2/c1-21(2)18-38(48(42,43)25-11-12-29-27(17-25)28(33(40)36-29)16-24-10-9-22(3)47-24)19-31(39)30(15-23-7-5-4-6-8-23)37-35(41)46-32-20-45-34-26(32)13-14-44-34/h4-12,16-17,21,26,30-32,34,39H,13-15,18-20H2,1-3H3,(H,36,40)(H,37,41)/b28-16-/t26-,30-,31+,32-,34+/m0/s1
InChIKey
GEWFDBQCYRTXDR-YMDXMGKCSA-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-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.2335 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.24078 255.8
[M+Na]+ 718.22272 254.1
[M-H]- 694.22622 268.3
[M+NH4]+ 713.26732 258.8
[M+K]+ 734.19666 256.3
[M+H-H2O]+ 678.23076 256.4
[M+HCOO]- 740.23170 258.0
[M+CH3COO]- 754.24735 271.6
[M+Na-2H]- 716.20817 249.6
[M]+ 695.23295 262.5
[M]- 695.23405 262.5
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.