CID 480548

((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-{[(tert-butyl)amino]carbonylamino}-2,2-dimethylbutyl)amino]-2-hydroxy-1-benzylpropyl} carboxamide

Structural Information

Molecular Formula
C35H50N4O10S
SMILES
CC(C)(C)NC(=O)NCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C35H50N4O10S/c1-34(2,3)38-32(41)36-15-14-35(4,5)21-39(50(43,44)24-11-12-28-29(18-24)48-22-47-28)19-27(40)26(17-23-9-7-6-8-10-23)37-33(42)49-30-20-46-31-25(30)13-16-45-31/h6-12,18,25-27,30-31,40H,13-17,19-22H2,1-5H3,(H,37,42)(H2,36,38,41)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
ZNZKBFWTHWGKDW-JIPUOCAHSA-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-(tert-butylcarbamoylamino)-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

718.32477 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.33205 267.6
[M+Na]+ 741.31399 271.0
[M-H]- 717.31749 271.3
[M+NH4]+ 736.35859 271.8
[M+K]+ 757.28793 278.7
[M+H-H2O]+ 701.32203 255.9
[M+HCOO]- 763.32297 272.5
[M+CH3COO]- 777.33862 284.7
[M+Na-2H]- 739.29944 286.2
[M]+ 718.32422 294.7
[M]- 718.32532 294.7
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.