CID 16077053

[(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-(2-propyloxazol-4-yl)phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C33H43N3O8S
SMILES
CCCC1=NC(=CO1)C2=CC=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C33H43N3O8S/c1-4-8-31-34-28(20-42-31)24-11-13-25(14-12-24)45(39,40)36(18-22(2)3)19-29(37)27(17-23-9-6-5-7-10-23)35-33(38)44-30-21-43-32-26(30)15-16-41-32/h5-7,9-14,20,22,26-27,29-30,32,37H,4,8,15-19,21H2,1-3H3,(H,35,38)/t26-,27-,29+,30-,32+/m0/s1
InChIKey
BVZSAKBEWFZUCZ-OYPVHRDZSA-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-(2-propyl-1,3-oxazol-4-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2771 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.28438 249.3
[M+Na]+ 664.26632 246.9
[M-H]- 640.26982 262.7
[M+NH4]+ 659.31092 249.9
[M+K]+ 680.24026 250.5
[M+H-H2O]+ 624.27436 244.6
[M+HCOO]- 686.27530 257.1
[M+CH3COO]- 700.29095 266.8
[M+Na-2H]- 662.25177 243.3
[M]+ 641.27655 257.1
[M]- 641.27765 257.1
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.