CID 480689

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

Structural Information

Molecular Formula
C38H53N3O13S
SMILES
CC(C)(CCCCCNC(=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/C38H53N3O13S/c1-38(2,14-7-4-8-15-39-36(43)53-27-20-47-24-48-21-27)23-41(55(45,46)28-11-12-32-33(18-28)52-25-51-32)19-31(42)30(17-26-9-5-3-6-10-26)40-37(44)54-34-22-50-35-29(34)13-16-49-35/h3,5-6,9-12,18,27,29-31,34-35,42H,4,7-8,13-17,19-25H2,1-2H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
UBCOFTHYGXUSKI-DDRLJDNISA-N
Compound name
1,3-dioxan-5-yl 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

791.3299 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.33718 284.2
[M+Na]+ 814.31912 284.0
[M-H]- 790.32262 286.7
[M+NH4]+ 809.36372 287.2
[M+K]+ 830.29306 295.2
[M+H-H2O]+ 774.32716 275.9
[M+HCOO]- 836.32810 287.5
[M+CH3COO]- 850.34375 290.1
[M+Na-2H]- 812.30457 301.9
[M]+ 791.32935 306.7
[M]- 791.33045 306.7
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.