CID 15956060

Chembl378369

Structural Information

Molecular Formula
C36H45N3O12S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)CNS(=O)(=O)C)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/C36H45N3O12S2/c1-23(2)19-39(53(44,45)28-12-13-32-33(17-28)49-22-48-32)20-31(40)30(38-36(41)51-34-21-47-35-29(34)14-15-46-35)16-24-4-8-26(9-5-24)50-27-10-6-25(7-11-27)18-37-52(3,42)43/h4-13,17,23,29-31,34-35,37,40H,14-16,18-22H2,1-3H3,(H,38,41)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
MKRYSSBLFRQXOA-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-[4-(methanesulfonamidomethyl)phenoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

775.24445 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.25173 271.6
[M+Na]+ 798.23367 277.6
[M-H]- 774.23717 277.1
[M+NH4]+ 793.27827 277.2
[M+K]+ 814.20761 282.7
[M+H-H2O]+ 758.24171 261.2
[M+HCOO]- 820.24265 277.8
[M+CH3COO]- 834.25830 280.5
[M+Na-2H]- 796.21912 289.1
[M]+ 775.24390 304.6
[M]- 775.24500 304.6
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.