CID 16077068

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[4-(4-pyridyl)phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C32H39N3O7S
SMILES
CC(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=CC=C(C=C4)C5=CC=NC=C5
InChI
InChI=1S/C32H39N3O7S/c1-22(2)19-35(43(38,39)26-10-8-24(9-11-26)25-12-15-33-16-13-25)20-29(36)28(18-23-6-4-3-5-7-23)34-32(37)42-30-21-41-31-27(30)14-17-40-31/h3-13,15-16,22,27-31,36H,14,17-21H2,1-2H3,(H,34,37)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
PJBCTQZIEMQSAP-XVEIJSAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-pyridin-4-ylphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.25085 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.25813 239.4
[M+Na]+ 632.24007 236.8
[M-H]- 608.24357 251.2
[M+NH4]+ 627.28467 240.1
[M+K]+ 648.21401 238.3
[M+H-H2O]+ 592.24811 231.7
[M+HCOO]- 654.24905 247.1
[M+CH3COO]- 668.26470 260.6
[M+Na-2H]- 630.22552 236.0
[M]+ 609.25030 243.4
[M]- 609.25140 243.4
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.