CID 480614

((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-[(2-methoxyethoxy)carbonylamino]-2,2-dimethylhexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C36H51N3O12S
SMILES
CC(C)(CCCCNC(=O)OCCOC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H51N3O12S/c1-36(2,14-7-8-15-37-34(41)47-18-17-45-3)23-39(52(43,44)26-11-12-30-31(20-26)50-24-49-30)21-29(40)28(19-25-9-5-4-6-10-25)38-35(42)51-32-22-48-33-27(32)13-16-46-33/h4-6,9-12,20,27-29,32-33,40H,7-8,13-19,21-24H2,1-3H3,(H,37,41)(H,38,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
YYLRCSOEYWTBEO-MSUBEGKCSA-N
Compound name
2-methoxyethyl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.31934 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.32662 271.4
[M+Na]+ 772.30856 273.8
[M-H]- 748.31206 274.5
[M+NH4]+ 767.35316 275.0
[M+K]+ 788.28250 281.2
[M+H-H2O]+ 732.31660 260.0
[M+HCOO]- 794.31754 275.6
[M+CH3COO]- 808.33319 286.3
[M+Na-2H]- 770.29401 287.9
[M]+ 749.31879 294.9
[M]- 749.31989 294.9
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.