CID 514961

Arylsulfonamide 16c

Structural Information

Molecular Formula
C32H45N3O11S2
SMILES
CC(C)(CCCNS(=O)(=O)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)OCO5
InChI
InChI=1S/C32H45N3O11S2/c1-32(2,13-7-14-33-47(3,38)39)20-35(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(36)25(16-22-8-5-4-6-9-22)34-31(37)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,33,36H,7,12-16,18-21H2,1-3H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
HHBSGEZINSPRQJ-UGSBDYSCSA-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-[5-(methanesulfonamido)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

711.2496 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.25688 259.3
[M+Na]+ 734.23882 264.5
[M-H]- 710.24232 263.0
[M+NH4]+ 729.28342 264.0
[M+K]+ 750.21276 270.4
[M+H-H2O]+ 694.24686 249.4
[M+HCOO]- 756.24780 265.0
[M+CH3COO]- 770.26345 276.6
[M+Na-2H]- 732.22427 274.9
[M]+ 711.24905 286.0
[M]- 711.25015 286.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe