CID 6480351

[(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-[(2-methoxyphenyl)methylene]-2-oxo-indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C37H43N3O9S
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=CC\5=C(C=C4)NC(=O)/C5=C\C6=CC=CC=C6OC
InChI
InChI=1S/C37H43N3O9S/c1-23(2)20-40(50(44,45)26-13-14-30-28(19-26)29(35(42)38-30)18-25-11-7-8-12-33(25)46-3)21-32(41)31(17-24-9-5-4-6-10-24)39-37(43)49-34-22-48-36-27(34)15-16-47-36/h4-14,18-19,23,27,31-32,34,36,41H,15-17,20-22H2,1-3H3,(H,38,42)(H,39,43)/b29-18-/t27-,31-,32+,34-,36+/m0/s1
InChIKey
DSAHKHFGJUSQAS-HSFJIGBTSA-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-[[(3Z)-3-[(2-methoxyphenyl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.272 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.27928 256.4
[M+Na]+ 728.26122 252.8
[M-H]- 704.26472 268.3
[M+NH4]+ 723.30582 255.6
[M+K]+ 744.23516 255.2
[M+H-H2O]+ 688.26926 252.4
[M+HCOO]- 750.27020 260.7
[M+CH3COO]- 764.28585 277.5
[M+Na-2H]- 726.24667 250.5
[M]+ 705.27145 261.8
[M]- 705.27255 261.8
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.