CID 480647

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [7-(but-3-enyloxycarbonylamino)-2,2-dimethylheptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C38H53N3O11S
SMILES
CC(C)(CCCCCNC(=O)OCCC=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/C38H53N3O11S/c1-4-5-19-48-36(43)39-18-11-7-10-17-38(2,3)25-41(53(45,46)28-14-15-32-33(22-28)51-26-50-32)23-31(42)30(21-27-12-8-6-9-13-27)40-37(44)52-34-24-49-35-29(34)16-20-47-35/h4,6,8-9,12-15,22,29-31,34-35,42H,1,5,7,10-11,16-21,23-26H2,2-3H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
JIHKKQGSRUNLTF-DDRLJDNISA-N
Compound name
but-3-enyl N-[7-[[(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]-6,6-dimethylheptyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.3401 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.34738 273.2
[M+Na]+ 782.32932 275.9
[M-H]- 758.33282 276.6
[M+NH4]+ 777.37392 277.0
[M+K]+ 798.30326 283.1
[M+H-H2O]+ 742.33736 261.6
[M+HCOO]- 804.33830 277.6
[M+CH3COO]- 818.35395 288.9
[M+Na-2H]- 780.31477 290.1
[M]+ 759.33955 297.8
[M]- 759.34065 297.8
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.