CID 480552

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

Structural Information

Molecular Formula
C36H49N3O10S
SMILES
CC(C)(CCCNC(=O)C1CCC1)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/C36H49N3O10S/c1-36(2,15-7-16-37-33(41)25-10-6-11-25)22-39(50(43,44)26-12-13-30-31(19-26)48-23-47-30)20-29(40)28(18-24-8-4-3-5-9-24)38-35(42)49-32-21-46-34-27(32)14-17-45-34/h3-5,8-9,12-13,19,25,27-29,32,34,40H,6-7,10-11,14-18,20-23H2,1-2H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,34+/m0/s1
InChIKey
UTJKIBJXNQWYFY-NKXYWIOLSA-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-[5-(cyclobutanecarbonylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.31384 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.32112 274.6
[M+Na]+ 738.30306 277.3
[M-H]- 714.30656 277.5
[M+NH4]+ 733.34766 278.1
[M+K]+ 754.27700 284.7
[M+H-H2O]+ 698.31110 241.0
[M+HCOO]- 760.31204 278.7
[M+CH3COO]- 774.32769 281.5
[M+Na-2H]- 736.28851 290.0
[M]+ 715.31329 298.2
[M]- 715.31439 298.2
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.