CID 16077065

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

Structural Information

Molecular Formula
C37H40N4O8S
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=COC(=N5)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C37H40N4O8S/c1-24(2)20-41(50(44,45)29-14-12-27(13-15-29)32-22-47-35(39-32)28-10-8-26(19-38)9-11-28)21-33(42)31(18-25-6-4-3-5-7-25)40-37(43)49-34-23-48-36-30(34)16-17-46-36/h3-15,22,24,30-31,33-34,36,42H,16-18,20-21,23H2,1-2H3,(H,40,43)/t30-,31-,33+,34-,36+/m0/s1
InChIKey
GCEAAAZSOGWYKI-SFKCROAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[2-(4-cyanophenyl)-1,3-oxazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.2567 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.26398 266.2
[M+Na]+ 723.24592 267.7
[M-H]- 699.24942 277.9
[M+NH4]+ 718.29052 263.4
[M+K]+ 739.21986 266.4
[M+H-H2O]+ 683.25396 253.3
[M+HCOO]- 745.25490 270.5
[M+CH3COO]- 759.27055 278.2
[M+Na-2H]- 721.23137 258.8
[M]+ 700.25615 266.3
[M]- 700.25725 266.3
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.