CID 16073962

Ethyl 2-[[(z)-[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-2-oxo-indolin-3-ylidene]methyl]-benzyl-amino]acetate

Structural Information

Molecular Formula
C41H50N4O10S
SMILES
CCOC(=O)CN(CC1=CC=CC=C1)/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/C41H50N4O10S/c1-4-52-38(47)25-44(22-29-13-9-6-10-14-29)23-33-32-20-30(15-16-34(32)42-39(33)48)56(50,51)45(21-27(2)3)24-36(46)35(19-28-11-7-5-8-12-28)43-41(49)55-37-26-54-40-31(37)17-18-53-40/h5-16,20,23,27,31,35-37,40,46H,4,17-19,21-22,24-26H2,1-3H3,(H,42,48)(H,43,49)/b33-23-/t31-,35-,36+,37-,40+/m0/s1
InChIKey
UWXJXFBUPUZBME-CKJUOFNUSA-N
Compound name
ethyl 2-[[(Z)-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-benzylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.32477 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.33205 269.9
[M+Na]+ 813.31399 275.3
[M-H]- 789.31749 274.6
[M+NH4]+ 808.35859 274.7
[M+K]+ 829.28793 277.4
[M+H-H2O]+ 773.32203 253.2
[M+HCOO]- 835.32297 275.3
[M+CH3COO]- 849.33862 296.0
[M+Na-2H]- 811.29944 286.2
[M]+ 790.32422 303.8
[M]- 790.32532 303.8
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.