CID 15956068

Chembl207843

Structural Information

Molecular Formula
C32H40N4O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCC2=NC=CN2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C32H40N4O10S/c1-20(2)15-36(47(39,40)23-7-8-27-28(14-23)45-19-44-27)16-26(37)25(35-32(38)46-29-17-43-31-24(29)9-12-41-31)13-21-3-5-22(6-4-21)42-18-30-33-10-11-34-30/h3-8,10-11,14,20,24-26,29,31,37H,9,12-13,15-19H2,1-2H3,(H,33,34)(H,35,38)/t24-,25-,26+,29-,31+/m0/s1
InChIKey
UEAZPKFQGWSWFW-DJTBQIKZSA-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-(1H-imidazol-2-ylmethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.2465 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.25378 246.9
[M+Na]+ 695.23572 250.7
[M-H]- 671.23922 248.6
[M+NH4]+ 690.28032 250.6
[M+K]+ 711.20966 259.8
[M+H-H2O]+ 655.24376 235.1
[M+HCOO]- 717.24470 251.7
[M+CH3COO]- 731.26035 267.9
[M+Na-2H]- 693.22117 254.6
[M]+ 672.24595 270.7
[M]- 672.24705 270.7
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.