CID 480683

((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-(1,3-dioxan-5-yloxycarbonylamino)-2,2-dimethylbutyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H47N3O13S
SMILES
CC(C)(CCNC(=O)OC1COCOC1)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/C35H47N3O13S/c1-35(2,11-12-36-33(40)50-24-17-44-21-45-18-24)20-38(52(42,43)25-8-9-29-30(15-25)49-22-48-29)16-28(39)27(14-23-6-4-3-5-7-23)37-34(41)51-31-19-47-32-26(31)10-13-46-32/h3-9,15,24,26-28,31-32,39H,10-14,16-22H2,1-2H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
ZHIDMGPSVHTFJA-OLNQLETPSA-N
Compound name
1,3-dioxan-5-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

749.28296 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.29024 276.6
[M+Na]+ 772.27218 276.3
[M-H]- 748.27568 279.1
[M+NH4]+ 767.31678 279.6
[M+K]+ 788.24612 287.9
[M+H-H2O]+ 732.28022 268.5
[M+HCOO]- 794.28116 280.1
[M+CH3COO]- 808.29681 282.8
[M+Na-2H]- 770.25763 293.9
[M]+ 749.28241 299.0
[M]- 749.28351 299.0
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.