CID 6480349

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

Structural Information

Molecular Formula
C40H50N4O9S
SMILES
CCN(CC)C1=C(C=C(C=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)O
InChI
InChI=1S/C40H50N4O9S/c1-5-43(6-2)34-15-12-27(20-35(34)45)18-31-30-21-28(13-14-32(30)41-38(31)47)54(49,50)44(22-25(3)4)23-36(46)33(19-26-10-8-7-9-11-26)42-40(48)53-37-24-52-39-29(37)16-17-51-39/h7-15,18,20-21,25,29,33,36-37,39,45-46H,5-6,16-17,19,22-24H2,1-4H3,(H,41,47)(H,42,48)/b31-18-/t29-,33-,36+,37-,39+/m0/s1
InChIKey
PXLBOVHFHPAYGS-YWCWQOIOSA-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-[[4-(diethylamino)-3-hydroxyphenyl]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

762.32983 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.33711 268.6
[M+Na]+ 785.31905 275.1
[M-H]- 761.32255 272.9
[M+NH4]+ 780.36365 273.7
[M+K]+ 801.29299 277.4
[M+H-H2O]+ 745.32709 252.8
[M+HCOO]- 807.32803 274.4
[M+CH3COO]- 821.34368 293.0
[M+Na-2H]- 783.30450 285.3
[M]+ 762.32928 302.1
[M]- 762.33038 302.1
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.