CID 480635

((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-6-{[benzylamino]carbonylamino}hexyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C40H52N4O10S
SMILES
CC(C)(CCCCNC(=O)NCC1=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/C40H52N4O10S/c1-40(2,18-9-10-19-41-38(46)42-23-29-13-7-4-8-14-29)26-44(55(48,49)30-15-16-34-35(22-30)53-27-52-34)24-33(45)32(21-28-11-5-3-6-12-28)43-39(47)54-36-25-51-37-31(36)17-20-50-37/h3-8,11-16,22,31-33,36-37,45H,9-10,17-21,23-27H2,1-2H3,(H,43,47)(H2,41,42,46)/t31-,32-,33+,36-,37+/m0/s1
InChIKey
IUMLGKMGFZUFNJ-TXNICTPDSA-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-(benzylcarbamoylamino)-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

780.3404 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.34768 282.8
[M+Na]+ 803.32962 286.8
[M-H]- 779.33312 286.9
[M+NH4]+ 798.37422 287.4
[M+K]+ 819.30356 294.5
[M+H-H2O]+ 763.33766 269.8
[M+HCOO]- 825.33860 287.7
[M+CH3COO]- 839.35425 290.2
[M+Na-2H]- 801.31507 301.4
[M]+ 780.33985 313.8
[M]- 780.34095 313.8
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.