CID 6480350

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3z)-3-[(2-hydroxyphenyl)methylene]-2-oxo-indolin-5-yl]sulfonyl-isobutyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C36H41N3O9S
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=C6O
InChI
InChI=1S/C36H41N3O9S/c1-22(2)19-39(49(44,45)25-12-13-29-27(18-25)28(34(42)37-29)17-24-10-6-7-11-31(24)40)20-32(41)30(16-23-8-4-3-5-9-23)38-36(43)48-33-21-47-35-26(33)14-15-46-35/h3-13,17-18,22,26,30,32-33,35,40-41H,14-16,19-21H2,1-2H3,(H,37,42)(H,38,43)/b28-17-/t26-,30-,32+,33-,35+/m0/s1
InChIKey
KVDVBTUQMJBJNF-FXMKBQGFSA-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-hydroxyphenyl)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

691.25635 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.26363 251.1
[M+Na]+ 714.24557 247.4
[M-H]- 690.24907 261.9
[M+NH4]+ 709.29017 250.3
[M+K]+ 730.21951 249.5
[M+H-H2O]+ 674.25361 247.5
[M+HCOO]- 736.25455 254.4
[M+CH3COO]- 750.27020 273.4
[M+Na-2H]- 712.23102 266.5
[M]+ 691.25580 254.7
[M]- 691.25690 254.7
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.