CID 16073938

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

Structural Information

Molecular Formula
C36H50N4O8S
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\N(C(C)C)C(C)C
InChI
InChI=1S/C36H50N4O8S/c1-22(2)18-39(49(44,45)26-12-13-30-28(17-26)29(34(42)37-30)19-40(23(3)4)24(5)6)20-32(41)31(16-25-10-8-7-9-11-25)38-36(43)48-33-21-47-35-27(33)14-15-46-35/h7-13,17,19,22-24,27,31-33,35,41H,14-16,18,20-21H2,1-6H3,(H,37,42)(H,38,43)/b29-19-/t27-,31-,32+,33-,35+/m0/s1
InChIKey
FGCJWHRKPFDJAD-CVKZFCLCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[di(propan-2-yl)amino]methylidene]-2-oxo-1H-indol-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

698.33496 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.34224 261.9
[M+Na]+ 721.32418 255.6
[M-H]- 697.32768 271.1
[M+NH4]+ 716.36878 261.9
[M+K]+ 737.29812 259.8
[M+H-H2O]+ 681.33222 258.5
[M+HCOO]- 743.33316 264.4
[M+CH3COO]- 757.34881 284.2
[M+Na-2H]- 719.30963 273.7
[M]+ 698.33441 289.9
[M]- 698.33551 289.9
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.