CID 15956067

Chembl380495

Structural Information

Molecular Formula
C38H43N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C=C2)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/C38H43N3O10S/c1-24(2)19-41(52(44,45)29-13-14-34-35(18-29)50-23-49-34)20-33(42)32(40-38(43)51-36-22-48-37-30(36)15-16-46-37)17-25-7-11-28(12-8-25)47-21-27-10-9-26-5-3-4-6-31(26)39-27/h3-14,18,24,30,32-33,36-37,42H,15-17,19-23H2,1-2H3,(H,40,43)/t30-,32-,33+,36-,37+/m0/s1
InChIKey
WHQCRUACJZAHBG-SREFKPTHSA-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-(quinolin-2-ylmethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.2669 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.27418 252.2
[M+Na]+ 756.25612 268.5
[M-H]- 732.25962 266.7
[M+NH4]+ 751.30072 268.1
[M+K]+ 772.23006 255.4
[M+H-H2O]+ 716.26416 249.2
[M+HCOO]- 778.26510 268.9
[M+CH3COO]- 792.28075 271.9
[M+Na-2H]- 754.24157 276.9
[M]+ 733.26635 293.7
[M]- 733.26745 293.7
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.