CID 16077059

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

Structural Information

Molecular Formula
C34H40N4O9S
SMILES
CC1=CC(=NO1)C2=NC(=CO2)C3=CC=C(C=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C
InChI
InChI=1S/C34H40N4O9S/c1-21(2)17-38(48(41,42)25-11-9-24(10-12-25)29-19-44-32(35-29)28-15-22(3)47-37-28)18-30(39)27(16-23-7-5-4-6-8-23)36-34(40)46-31-20-45-33-26(31)13-14-43-33/h4-12,15,19,21,26-27,30-31,33,39H,13-14,16-18,20H2,1-3H3,(H,36,40)/t26-,27-,30+,31-,33+/m0/s1
InChIKey
ATMWAIPHXXKMOF-AGPCVGGTSA-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-(5-methyl-1,2-oxazol-3-yl)-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

680.2516 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.25888 247.5
[M+Na]+ 703.24082 247.1
[M-H]- 679.24432 265.7
[M+NH4]+ 698.28542 246.1
[M+K]+ 719.21476 253.2
[M+H-H2O]+ 663.24886 245.7
[M+HCOO]- 725.24980 256.9
[M+CH3COO]- 739.26545 271.4
[M+Na-2H]- 701.22627 258.2
[M]+ 680.25105 258.3
[M]- 680.25215 258.3
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.