CID 480535

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

Structural Information

Molecular Formula
C36H49N3O10S
SMILES
CC(C)(CCNC(=O)C1CCCC1)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(2,15-16-37-33(41)25-10-6-7-11-25)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
LPLGBRMGRNTNMU-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-[4-(cyclopentanecarbonylamino)-2,2-dimethylbutyl]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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.32112 267.6
[M+Na]+ 738.30306 270.8
[M-H]- 714.30656 272.0
[M+NH4]+ 733.34766 271.9
[M+K]+ 754.27700 282.6
[M+H-H2O]+ 698.31110 255.4
[M+HCOO]- 760.31204 272.5
[M+CH3COO]- 774.32769 279.2
[M+Na-2H]- 736.28851 281.2
[M]+ 715.31329 291.9
[M]- 715.31439 291.9
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.