CID 480678

Schembl13927295

Structural Information

Molecular Formula
C32H43N3O11S
SMILES
CC(C)(CCNC(=O)CO)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)OCO5
InChI
InChI=1S/C32H43N3O11S/c1-32(2,11-12-33-29(38)17-36)19-35(47(40,41)22-8-9-26-27(15-22)45-20-44-26)16-25(37)24(14-21-6-4-3-5-7-21)34-31(39)46-28-18-43-30-23(28)10-13-42-30/h3-9,15,23-25,28,30,36-37H,10-14,16-20H2,1-2H3,(H,33,38)(H,34,39)/t23-,24-,25+,28-,30+/m0/s1
InChIKey
JFYIDAFDJVIFSE-IRODMLLSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[(2-hydroxyacetyl)amino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

677.26184 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.26912 259.1
[M+Na]+ 700.25106 261.7
[M-H]- 676.25456 262.1
[M+NH4]+ 695.29566 262.9
[M+K]+ 716.22500 270.3
[M+H-H2O]+ 660.25910 247.9
[M+HCOO]- 722.26004 263.8
[M+CH3COO]- 736.27569 272.9
[M+Na-2H]- 698.23651 275.5
[M]+ 677.26129 283.3
[M]- 677.26239 283.3
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.