CID 480686

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

Structural Information

Molecular Formula
C37H51N3O12S
SMILES
CC(C)(CCCCNC(=O)O[C@@H]1CCOC1)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/C37H51N3O12S/c1-37(2,14-6-7-15-38-35(42)51-26-12-16-46-21-26)23-40(53(44,45)27-10-11-31-32(19-27)50-24-49-31)20-30(41)29(18-25-8-4-3-5-9-25)39-36(43)52-33-22-48-34-28(33)13-17-47-34/h3-5,8-11,19,26,28-30,33-34,41H,6-7,12-18,20-24H2,1-2H3,(H,38,42)(H,39,43)/t26-,28+,29+,30-,33+,34-/m1/s1
InChIKey
OOMHAGUHAUGJAP-LLSPGCGZSA-N
Compound name
[(3R)-oxolan-3-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

761.31934 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.32662 274.8
[M+Na]+ 784.30856 276.5
[M-H]- 760.31206 278.9
[M+NH4]+ 779.35316 278.6
[M+K]+ 800.28250 289.5
[M+H-H2O]+ 744.31660 264.7
[M+HCOO]- 806.31754 279.1
[M+CH3COO]- 820.33319 281.8
[M+Na-2H]- 782.29401 288.8
[M]+ 761.31879 297.5
[M]- 761.31989 297.5
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.