CID 480620

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

Structural Information

Molecular Formula
C36H49N3O10S
SMILES
CC(C)(CCCCNC(=O)C1CC1)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(2,15-6-7-16-37-33(41)25-10-11-25)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
UXBMRLJWRCHKCO-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-[6-(cyclopropanecarbonylamino)-2,2-dimethylhexyl]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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.32112 253.8
[M+Na]+ 738.30306 259.4
[M-H]- 714.30656 257.6
[M+NH4]+ 733.34766 258.4
[M+K]+ 754.27700 265.3
[M+H-H2O]+ 698.31110 234.9
[M+HCOO]- 760.31204 259.4
[M+CH3COO]- 774.32769 280.1
[M+Na-2H]- 736.28851 272.0
[M]+ 715.31329 278.4
[M]- 715.31439 278.4
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.