CID 16073975

[(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-[3-[(propanoylamino)methyl]benzofuran-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C33H43N3O9S
SMILES
CCC(=O)NCC1=COC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C33H43N3O9S/c1-4-31(38)34-16-23-19-43-29-11-10-24(15-26(23)29)46(40,41)36(17-21(2)3)18-28(37)27(14-22-8-6-5-7-9-22)35-33(39)45-30-20-44-32-25(30)12-13-42-32/h5-11,15,19,21,25,27-28,30,32,37H,4,12-14,16-18,20H2,1-3H3,(H,34,38)(H,35,39)/t25-,27-,28+,30-,32+/m0/s1
InChIKey
ZPJFJHQEMJKISI-MCELUOFHSA-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-[2-methylpropyl-[[3-[(propanoylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.27928 253.1
[M+Na]+ 680.26122 249.8
[M-H]- 656.26472 265.1
[M+NH4]+ 675.30582 254.9
[M+K]+ 696.23516 254.6
[M+H-H2O]+ 640.26926 249.6
[M+HCOO]- 702.27020 261.7
[M+CH3COO]- 716.28585 273.0
[M+Na-2H]- 678.24667 249.9
[M]+ 657.27145 262.4
[M]- 657.27255 262.4
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.