CID 480566

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

Structural Information

Molecular Formula
C36H50N4O10S
SMILES
CC(C)(CCCNC(=O)N1CCCC1)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/C36H50N4O10S/c1-36(2,14-8-15-37-34(42)39-16-6-7-17-39)23-40(51(44,45)26-11-12-30-31(20-26)49-24-48-30)21-29(41)28(19-25-9-4-3-5-10-25)38-35(43)50-32-22-47-33-27(32)13-18-46-33/h3-5,9-12,20,27-29,32-33,41H,6-8,13-19,21-24H2,1-2H3,(H,37,42)(H,38,43)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
WHMNZZTWVUWHHX-MSUBEGKCSA-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-[2,2-dimethyl-5-(pyrrolidine-1-carbonylamino)pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.32477 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.33205 264.2
[M+Na]+ 753.31399 267.2
[M-H]- 729.31749 267.0
[M+NH4]+ 748.35859 267.9
[M+K]+ 769.28793 277.8
[M+H-H2O]+ 713.32203 251.7
[M+HCOO]- 775.32297 268.6
[M+CH3COO]- 789.33862 281.0
[M+Na-2H]- 751.29944 275.6
[M]+ 730.32422 287.7
[M]- 730.32532 287.7
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.