CID 480682

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

Structural Information

Molecular Formula
C35H47N3O12S
SMILES
CC(C)(CCNC(=O)O[C@@H]1CCOC1)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/C35H47N3O12S/c1-35(2,12-13-36-33(40)49-24-10-14-44-19-24)21-38(51(42,43)25-8-9-29-30(17-25)48-22-47-29)18-28(39)27(16-23-6-4-3-5-7-23)37-34(41)50-31-20-46-32-26(31)11-15-45-32/h3-9,17,24,26-28,31-32,39H,10-16,18-22H2,1-2H3,(H,36,40)(H,37,41)/t24-,26+,27+,28-,31+,32-/m1/s1
InChIKey
QIOYUGVMOQBNRD-KVBHRSIISA-N
Compound name
[(3R)-oxolan-3-yl] 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

733.288 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.29528 269.6
[M+Na]+ 756.27722 271.3
[M-H]- 732.28072 273.8
[M+NH4]+ 751.32182 273.5
[M+K]+ 772.25116 284.6
[M+H-H2O]+ 716.28526 259.7
[M+HCOO]- 778.28620 274.1
[M+CH3COO]- 792.30185 276.9
[M+Na-2H]- 754.26267 283.4
[M]+ 733.28745 292.2
[M]- 733.28855 292.2
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.