CID 480687

((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-(1,3-dioxan-5-yloxycarbonylamino)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H51N3O13S
SMILES
CC(C)(CCCCNC(=O)OC1COCOC1)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/C37H51N3O13S/c1-37(2,13-6-7-14-38-35(42)52-26-19-46-23-47-20-26)22-40(54(44,45)27-10-11-31-32(17-27)51-24-50-31)18-30(41)29(16-25-8-4-3-5-9-25)39-36(43)53-33-21-49-34-28(33)12-15-48-34/h3-5,8-11,17,26,28-30,33-34,41H,6-7,12-16,18-24H2,1-2H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
LIYASFLUMFKVIL-VTHVVLAZSA-N
Compound name
1,3-dioxan-5-yl 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

777.3143 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.32158 281.7
[M+Na]+ 800.30352 281.4
[M-H]- 776.30702 284.2
[M+NH4]+ 795.34812 284.6
[M+K]+ 816.27746 292.8
[M+H-H2O]+ 760.31156 273.4
[M+HCOO]- 822.31250 285.1
[M+CH3COO]- 836.32815 287.6
[M+Na-2H]- 798.28897 299.2
[M]+ 777.31375 304.2
[M]- 777.31485 304.2
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.