CID 480527

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-((2h-benzo[d]1,3-dioxolan-5-ylsulfonyl) {2,2-dimethyl-4-[(phenylsulfonyl)amino]butyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C36H45N3O11S2
SMILES
CC(C)(CCNS(=O)(=O)C1=CC=CC=C1)CN(C[C@H]([C@H](CC2=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/C36H45N3O11S2/c1-36(2,16-17-37-51(42,43)26-11-7-4-8-12-26)23-39(52(44,45)27-13-14-31-32(20-27)49-24-48-31)21-30(40)29(19-25-9-5-3-6-10-25)38-35(41)50-33-22-47-34-28(33)15-18-46-34/h3-14,20,28-30,33-34,37,40H,15-19,21-24H2,1-2H3,(H,38,41)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
RZSSDUHJBWDWOL-VTHVVLAZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(benzenesulfonamido)-2,2-dimethylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.2496 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.25688 270.3
[M+Na]+ 782.23882 276.8
[M-H]- 758.24232 275.2
[M+NH4]+ 777.28342 275.7
[M+K]+ 798.21276 281.7
[M+H-H2O]+ 742.24686 259.1
[M+HCOO]- 804.24780 276.4
[M+CH3COO]- 818.26345 283.5
[M+Na-2H]- 780.22427 285.8
[M]+ 759.24905 301.3
[M]- 759.25015 301.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.