CID 15956057

Chembl208106

Structural Information

Molecular Formula
C39H49N3O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)CN3CCOCC3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C39H49N3O11S/c1-26(2)21-42(54(45,46)31-11-12-35-36(20-31)51-25-50-35)23-34(43)33(40-39(44)53-37-24-49-38-32(37)13-16-48-38)19-27-3-7-29(8-4-27)52-30-9-5-28(6-10-30)22-41-14-17-47-18-15-41/h3-12,20,26,32-34,37-38,43H,13-19,21-25H2,1-2H3,(H,40,44)/t32-,33-,34+,37-,38+/m0/s1
InChIKey
XPRGWIGOEHLZST-LZJGKGRYSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[4-(morpholin-4-ylmethyl)phenoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.3088 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.31608 273.5
[M+Na]+ 790.29802 276.3
[M-H]- 766.30152 275.9
[M+NH4]+ 785.34262 277.2
[M+K]+ 806.27196 283.3
[M+H-H2O]+ 750.30606 262.8
[M+HCOO]- 812.30700 277.8
[M+CH3COO]- 826.32265 280.6
[M+Na-2H]- 788.28347 288.2
[M]+ 767.30825 300.2
[M]- 767.30935 300.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.