CID 480625

((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-(2h-benzo[d]1,3-dioxolan-5-ylcarbonylamino)-2,2-dimethylhexyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C40H49N3O12S
SMILES
CC(C)(CCCCNC(=O)C1=CC2=C(C=C1)OCO2)CN(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C40H49N3O12S/c1-40(2,15-6-7-16-41-37(45)27-10-12-32-34(19-27)53-24-51-32)23-43(56(47,48)28-11-13-33-35(20-28)54-25-52-33)21-31(44)30(18-26-8-4-3-5-9-26)42-39(46)55-36-22-50-38-29(36)14-17-49-38/h3-5,8-13,19-20,29-31,36,38,44H,6-7,14-18,21-25H2,1-2H3,(H,41,45)(H,42,46)/t29-,30-,31+,36-,38+/m0/s1
InChIKey
JYRIZEJZJBQJIF-ACUUKRGSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[6-(1,3-benzodioxole-5-carbonylamino)-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.3037 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.31098 278.8
[M+Na]+ 818.29292 281.1
[M-H]- 794.29642 284.0
[M+NH4]+ 813.33752 283.5
[M+K]+ 834.26686 294.7
[M+H-H2O]+ 778.30096 271.2
[M+HCOO]- 840.30190 283.9
[M+CH3COO]- 854.31755 286.4
[M+Na-2H]- 816.27837 293.9
[M]+ 795.30315 306.3
[M]- 795.30425 306.3
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.