CID 16074003

[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-1,2-benzoxazol-3-yl]methyl 2-methylpropanoate

Structural Information

Molecular Formula
C33H43N3O10S
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=C5COC(=O)C(C)C
InChI
InChI=1S/C33H43N3O10S/c1-20(2)16-36(47(40,41)23-10-11-29-25(15-23)27(35-46-29)18-43-31(38)21(3)4)17-28(37)26(14-22-8-6-5-7-9-22)34-33(39)45-30-19-44-32-24(30)12-13-42-32/h5-11,15,20-21,24,26,28,30,32,37H,12-14,16-19H2,1-4H3,(H,34,39)/t24-,26-,28+,30-,32+/m0/s1
InChIKey
QPOKAKYMAQZKPP-QLWOSXEYSA-N
Compound name
[5-[[(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]-1,2-benzoxazol-3-yl]methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.2669 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.27418 253.7
[M+Na]+ 696.25612 250.4
[M-H]- 672.25962 264.9
[M+NH4]+ 691.30072 253.7
[M+K]+ 712.23006 256.7
[M+H-H2O]+ 656.26416 250.4
[M+HCOO]- 718.26510 259.5
[M+CH3COO]- 732.28075 273.1
[M+Na-2H]- 694.24157 262.6
[M]+ 673.26635 264.9
[M]- 673.26745 264.9
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.