CID 480572

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

Structural Information

Molecular Formula
C38H46FN3O10S
SMILES
CC(C)(CCCNC(=O)C1=CC=C(C=C1)F)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/C38H46FN3O10S/c1-38(2,16-6-17-40-35(44)26-9-11-27(39)12-10-26)23-42(53(46,47)28-13-14-32-33(20-28)51-24-50-32)21-31(43)30(19-25-7-4-3-5-8-25)41-37(45)52-34-22-49-36-29(34)15-18-48-36/h3-5,7-14,20,29-31,34,36,43H,6,15-19,21-24H2,1-2H3,(H,40,44)(H,41,45)/t29-,30-,31+,34-,36+/m0/s1
InChIKey
KLLMOTLLWQNUAB-GRAFKDALSA-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-[5-[(4-fluorobenzoyl)amino]-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.2888 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.29608 275.9
[M+Na]+ 778.27802 280.6
[M-H]- 754.28152 280.6
[M+NH4]+ 773.32262 280.7
[M+K]+ 794.25196 286.7
[M+H-H2O]+ 738.28606 263.6
[M+HCOO]- 800.28700 281.3
[M+CH3COO]- 814.30265 288.1
[M+Na-2H]- 776.26347 293.2
[M]+ 755.28825 305.9
[M]- 755.28935 305.9
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.