CID 480519

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

Structural Information

Molecular Formula
C37H44FN3O11S
SMILES
CC(C)(CCNC(=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/C37H44FN3O11S/c1-37(2,15-16-39-35(43)51-26-10-8-25(38)9-11-26)22-41(53(45,46)27-12-13-31-32(19-27)50-23-49-31)20-30(42)29(18-24-6-4-3-5-7-24)40-36(44)52-33-21-48-34-28(33)14-17-47-34/h3-13,19,28-30,33-34,42H,14-18,20-23H2,1-2H3,(H,39,43)(H,40,44)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
UGVRTMOZAZRMOI-VTHVVLAZSA-N
Compound name
(4-fluorophenyl) N-[4-[[(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]-3,3-dimethylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.26807 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.27535 275.0
[M+Na]+ 780.25729 279.3
[M-H]- 756.26079 279.6
[M+NH4]+ 775.30189 279.7
[M+K]+ 796.23123 285.7
[M+H-H2O]+ 740.26533 262.8
[M+HCOO]- 802.26627 280.2
[M+CH3COO]- 816.28192 287.2
[M+Na-2H]- 778.24274 291.9
[M]+ 757.26752 304.0
[M]- 757.26862 304.0
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.