CID 16077054

2-oxazolepropanoic acid, 4-[4-[[[(2r,3s)-3-[[[[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-2-hydroxy-4-phenylbutyl](2-methylpropyl)amino]sulfonyl]phenyl]-

Structural Information

Molecular Formula
C33H41N3O10S
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)CCC(=O)O
InChI
InChI=1S/C33H41N3O10S/c1-21(2)17-36(47(41,42)24-10-8-23(9-11-24)27-19-44-30(34-27)12-13-31(38)39)18-28(37)26(16-22-6-4-3-5-7-22)35-33(40)46-29-20-45-32-25(29)14-15-43-32/h3-11,19,21,25-26,28-29,32,37H,12-18,20H2,1-2H3,(H,35,40)(H,38,39)/t25-,26-,28+,29-,32+/m0/s1
InChIKey
FMLURSTYYMELSM-WUWKOWAFSA-N
Compound name
3-[4-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]-1,3-oxazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.2513 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.25858 249.7
[M+Na]+ 694.24052 245.5
[M-H]- 670.24402 261.8
[M+NH4]+ 689.28512 247.8
[M+K]+ 710.21446 250.7
[M+H-H2O]+ 654.24856 245.6
[M+HCOO]- 716.24950 255.5
[M+CH3COO]- 730.26515 270.0
[M+Na-2H]- 692.22597 265.9
[M]+ 671.25075 257.3
[M]- 671.25185 257.3
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.