CID 480534

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

Structural Information

Molecular Formula
C34H45N3O10S
SMILES
CC(C)(CCNC(=O)C1CC1)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/C34H45N3O10S/c1-34(2,13-14-35-31(39)23-8-9-23)20-37(48(41,42)24-10-11-28-29(17-24)46-21-45-28)18-27(38)26(16-22-6-4-3-5-7-22)36-33(40)47-30-19-44-32-25(30)12-15-43-32/h3-7,10-11,17,23,25-27,30,32,38H,8-9,12-16,18-21H2,1-2H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
VDROFILJUFPBGI-LHUZQKNCSA-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-[4-(cyclopropanecarbonylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.2826 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.28988 227.8
[M+Na]+ 710.27182 254.2
[M-H]- 686.27532 252.4
[M+NH4]+ 705.31642 223.1
[M+K]+ 726.24576 229.6
[M+H-H2O]+ 670.27986 228.1
[M+HCOO]- 732.28080 254.4
[M+CH3COO]- 746.29645 275.2
[M+Na-2H]- 708.25727 266.7
[M]+ 687.28205 273.2
[M]- 687.28315 273.2
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.