CID 480640

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl)[2,2-dimethyl-7-(phenylcarbonylamino)heptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C40H51N3O10S
SMILES
CC(C)(CCCCCNC(=O)C1=CC=CC=C1)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/C40H51N3O10S/c1-40(2,19-10-5-11-20-41-37(45)29-14-8-4-9-15-29)26-43(54(47,48)30-16-17-34-35(23-30)52-27-51-34)24-33(44)32(22-28-12-6-3-7-13-28)42-39(46)53-36-25-50-38-31(36)18-21-49-38/h3-4,6-9,12-17,23,31-33,36,38,44H,5,10-11,18-22,24-27H2,1-2H3,(H,41,45)(H,42,46)/t31-,32-,33+,36-,38+/m0/s1
InChIKey
LIHBYAPUMUANMT-ZQGBSXFRSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(7-benzamido-2,2-dimethylheptyl)-(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

765.3295 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.33678 277.8
[M+Na]+ 788.31872 282.3
[M-H]- 764.32222 282.3
[M+NH4]+ 783.36332 282.5
[M+K]+ 804.29266 288.7
[M+H-H2O]+ 748.32676 265.1
[M+HCOO]- 810.32770 283.0
[M+CH3COO]- 824.34335 289.4
[M+Na-2H]- 786.30417 294.8
[M]+ 765.32895 307.6
[M]- 765.33005 307.6
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.