CID 480562

((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-fluorophenoxy)carbonylamino]-2,2-dimethylpentyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C38H46FN3O11S
SMILES
CC(C)(CCCNC(=O)OC1=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/C38H46FN3O11S/c1-38(2,16-6-17-40-36(44)52-27-11-9-26(39)10-12-27)23-42(54(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)53-34-22-49-35-29(34)15-18-48-35/h3-5,7-14,20,29-31,34-35,43H,6,15-19,21-24H2,1-2H3,(H,40,44)(H,41,45)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
VFJMEYQXNGLMAQ-DDRLJDNISA-N
Compound name
(4-fluorophenyl) N-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.2837 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.29098 277.6
[M+Na]+ 794.27292 282.0
[M-H]- 770.27642 282.2
[M+NH4]+ 789.31752 282.3
[M+K]+ 810.24686 288.1
[M+H-H2O]+ 754.28096 265.3
[M+HCOO]- 816.28190 282.8
[M+CH3COO]- 830.29755 289.7
[M+Na-2H]- 792.25837 294.6
[M]+ 771.28315 306.7
[M]- 771.28425 306.7
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.