CID 16077057

[(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-(3-methoxyphenyl)oxazol-4-yl]phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C37H43N3O9S
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(=CC=C6)OC
InChI
InChI=1S/C37H43N3O9S/c1-24(2)20-40(50(43,44)29-14-12-26(13-15-29)32-22-47-35(38-32)27-10-7-11-28(19-27)45-3)21-33(41)31(18-25-8-5-4-6-9-25)39-37(42)49-34-23-48-36-30(34)16-17-46-36/h4-15,19,22,24,30-31,33-34,36,41H,16-18,20-21,23H2,1-3H3,(H,39,42)/t30-,31-,33+,34-,36+/m0/s1
InChIKey
VUFQVNRAYHBCQI-SFKCROAGSA-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-[[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.272 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.27928 256.0
[M+Na]+ 728.26122 253.0
[M-H]- 704.26472 272.5
[M+NH4]+ 723.30582 253.4
[M+K]+ 744.23516 257.8
[M+H-H2O]+ 688.26926 250.9
[M+HCOO]- 750.27020 263.8
[M+CH3COO]- 764.28585 277.4
[M+Na-2H]- 726.24667 250.5
[M]+ 705.27145 264.2
[M]- 705.27255 264.2
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.