CID 480616

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

Structural Information

Molecular Formula
C40H51N3O12S
SMILES
CC(C)(CCCCNC(=O)OC1=CC=C(C=C1)OC)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/C40H51N3O12S/c1-40(2,18-7-8-19-41-38(45)54-29-13-11-28(49-3)12-14-29)25-43(56(47,48)30-15-16-34-35(22-30)53-26-52-34)23-33(44)32(21-27-9-5-4-6-10-27)42-39(46)55-36-24-51-37-31(36)17-20-50-37/h4-6,9-16,22,31-33,36-37,44H,7-8,17-21,23-26H2,1-3H3,(H,41,45)(H,42,46)/t31-,32-,33+,36-,37+/m0/s1
InChIKey
AKCGIRPOXOKSBM-TXNICTPDSA-N
Compound name
(4-methoxyphenyl) 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

797.31934 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.32662 281.0
[M+Na]+ 820.30856 285.1
[M-H]- 796.31206 285.6
[M+NH4]+ 815.35316 285.6
[M+K]+ 836.28250 291.2
[M+H-H2O]+ 780.31660 268.8
[M+HCOO]- 842.31754 286.0
[M+CH3COO]- 856.33319 294.6
[M+Na-2H]- 818.29401 298.1
[M]+ 797.31879 309.5
[M]- 797.31989 309.5
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.