CID 9896515

Chembl381368

Structural Information

Molecular Formula
C36H41N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCC2=CC(=CC=C2)C#N)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/C36H41N3O10S/c1-23(2)18-39(50(42,43)28-10-11-32-33(16-28)48-22-47-32)19-31(40)30(38-36(41)49-34-21-46-35-29(34)12-13-44-35)15-24-6-8-27(9-7-24)45-20-26-5-3-4-25(14-26)17-37/h3-11,14,16,23,29-31,34-35,40H,12-13,15,18-22H2,1-2H3,(H,38,41)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
RMXVUHJLFXTDQN-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]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

707.2513 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.25858 264.2
[M+Na]+ 730.24052 265.3
[M-H]- 706.24402 275.2
[M+NH4]+ 725.28512 262.3
[M+K]+ 746.21446 266.0
[M+H-H2O]+ 690.24856 253.9
[M+HCOO]- 752.24950 267.0
[M+CH3COO]- 766.26515 280.0
[M+Na-2H]- 728.22597 295.8
[M]+ 707.25075 266.9
[M]- 707.25185 266.9
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