CID 16074027

[(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-[[3-(morpholinomethyl)-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C33H44N4O9S
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=CC5=C(C=C4)ON=C5CN6CCOCC6
InChI
InChI=1S/C33H44N4O9S/c1-22(2)18-37(47(40,41)24-8-9-30-26(17-24)28(35-46-30)19-36-11-14-42-15-12-36)20-29(38)27(16-23-6-4-3-5-7-23)34-33(39)45-31-21-44-32-25(31)10-13-43-32/h3-9,17,22,25,27,29,31-32,38H,10-16,18-21H2,1-2H3,(H,34,39)/t25-,27-,29+,31-,32+/m0/s1
InChIKey
DLAZNJXNSKTCRF-DULSWYANSA-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-[[3-(morpholin-4-ylmethyl)-1,2-benzoxazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.2829 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.29018 243.4
[M+Na]+ 695.27212 240.1
[M-H]- 671.27562 256.3
[M+NH4]+ 690.31672 240.7
[M+K]+ 711.24606 245.7
[M+H-H2O]+ 655.28016 239.8
[M+HCOO]- 717.28110 246.4
[M+CH3COO]- 731.29675 271.2
[M+Na-2H]- 693.25757 239.2
[M]+ 672.28235 249.8
[M]- 672.28345 249.8
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.