CID 472555

[(3r)-tetrahydrofuran-3-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(3-sulfamoylphenyl)sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C25H35N3O8S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CCOC2)O)S(=O)(=O)C3=CC=CC(=C3)S(=O)(=O)N
InChI
InChI=1S/C25H35N3O8S2/c1-18(2)15-28(38(33,34)22-10-6-9-21(14-22)37(26,31)32)16-24(29)23(13-19-7-4-3-5-8-19)27-25(30)36-20-11-12-35-17-20/h3-10,14,18,20,23-24,29H,11-13,15-17H2,1-2H3,(H,27,30)(H2,26,31,32)/t20-,23+,24-/m1/s1
InChIKey
RPNQUIXHRHHLND-FGCOXFRFSA-N
Compound name
[(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-sulfamoylphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.1866 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.19388 228.5
[M+Na]+ 592.17582 225.6
[M-H]- 568.17932 235.2
[M+NH4]+ 587.22042 230.4
[M+K]+ 608.14976 225.3
[M+H-H2O]+ 552.18386 220.4
[M+HCOO]- 614.18480 234.1
[M+CH3COO]- 628.20045 252.0
[M+Na-2H]- 590.16127 229.0
[M]+ 569.18605 231.3
[M]- 569.18715 231.3
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.