CID 16729810

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-[[1-(2-dibenzyloxyphosphorylethyl)-3,6-dihydro-2h-pyridin-4-yl]methyl]-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C43H58N3O11PS
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CCN(CC1)CCP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C43H58N3O11PS/c1-32(2)27-46(59(50,51)37-16-14-36(52-3)15-17-37)28-40(47)39(44-43(48)57-41-31-54-42-38(41)20-24-53-42)26-33-18-21-45(22-19-33)23-25-58(49,55-29-34-10-6-4-7-11-34)56-30-35-12-8-5-9-13-35/h4-18,32,38-42,47H,19-31H2,1-3H3,(H,44,48)/t38-,39-,40+,41-,42+/m0/s1
InChIKey
FVPHCQZNBBYDPE-SOMYYVRNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[1-[2-bis(phenylmethoxy)phosphorylethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.35297 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.36025 282.2
[M+Na]+ 878.34219 289.3
[M-H]- 854.34569 286.3
[M+NH4]+ 873.38679 286.5
[M+K]+ 894.31613 284.8
[M+H-H2O]+ 838.35023 264.3
[M+HCOO]- 900.35117 287.1
[M+CH3COO]- 914.36682 302.6
[M+Na-2H]- 876.32764 296.6
[M]+ 855.35242 308.9
[M]- 855.35352 308.9
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.