CID 16073953

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

Structural Information

Molecular Formula
C38H54N4O8S
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(CC(C)C)CC(C)C
InChI
InChI=1S/C38H54N4O8S/c1-24(2)18-41(19-25(3)4)21-31-30-17-28(12-13-32(30)39-36(31)44)51(46,47)42(20-26(5)6)22-34(43)33(16-27-10-8-7-9-11-27)40-38(45)50-35-23-49-37-29(35)14-15-48-37/h7-13,17,21,24-26,29,33-35,37,43H,14-16,18-20,22-23H2,1-6H3,(H,39,44)(H,40,45)/b31-21-/t29-,33-,34+,35-,37+/m0/s1
InChIKey
HVOPKDURGWNZKT-VDXFDRMZSA-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-[[bis(2-methylpropyl)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

726.3662 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.37348 269.7
[M+Na]+ 749.35542 262.4
[M-H]- 725.35892 278.4
[M+NH4]+ 744.40002 268.5
[M+K]+ 765.32936 266.3
[M+H-H2O]+ 709.36346 266.0
[M+HCOO]- 771.36440 271.5
[M+CH3COO]- 785.38005 289.3
[M+Na-2H]- 747.34087 279.4
[M]+ 726.36565 295.4
[M]- 726.36675 295.4
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.