CID 15956063

Chembl208119

Structural Information

Molecular Formula
C36H44N2O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCC2=CC=CC=C2)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/C36H44N2O10S/c1-24(2)20-38(49(41,42)28-12-13-32-33(19-28)47-23-46-32)21-31(39)30(37-36(40)48-34-22-45-35-29(34)15-17-44-35)18-26-8-10-27(11-9-26)43-16-14-25-6-4-3-5-7-25/h3-13,19,24,29-31,34-35,39H,14-18,20-23H2,1-2H3,(H,37,40)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
CBKGTGIRYMSNSI-DDRLJDNISA-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-(2-phenylethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

696.27167 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.27895 253.6
[M+Na]+ 719.26089 249.5
[M-H]- 695.26439 268.4
[M+NH4]+ 714.30549 252.3
[M+K]+ 735.23483 255.8
[M+H-H2O]+ 679.26893 250.9
[M+HCOO]- 741.26987 259.3
[M+CH3COO]- 755.28552 275.8
[M+Na-2H]- 717.24634 250.0
[M]+ 696.27112 262.5
[M]- 696.27222 262.5
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

patents stripe