CID 480622

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[6-(3-cyclopentylpropanoylamino)-2,2-dimethyl-hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C40H57N3O10S
SMILES
CC(C)(CCCCNC(=O)CCC1CCCC1)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/C40H57N3O10S/c1-40(2,19-8-9-20-41-37(45)17-14-28-10-6-7-11-28)26-43(54(47,48)30-15-16-34-35(23-30)52-27-51-34)24-33(44)32(22-29-12-4-3-5-13-29)42-39(46)53-36-25-50-38-31(36)18-21-49-38/h3-5,12-13,15-16,23,28,31-33,36,38,44H,6-11,14,17-22,24-27H2,1-2H3,(H,41,45)(H,42,46)/t31-,32-,33+,36-,38+/m0/s1
InChIKey
SKYHEGGUKIEELG-ZQGBSXFRSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(3-cyclopentylpropanoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.37646 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.38374 278.0
[M+Na]+ 794.36568 281.3
[M-H]- 770.36918 282.5
[M+NH4]+ 789.41028 282.3
[M+K]+ 810.33962 292.5
[M+H-H2O]+ 754.37372 265.6
[M+HCOO]- 816.37466 282.7
[M+CH3COO]- 830.39031 289.2
[M+Na-2H]- 792.35113 292.0
[M]+ 771.37591 302.6
[M]- 771.37701 302.6
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.