CID 480550

Arylsulfonamide 16a

Structural Information

Molecular Formula
C33H45N3O10S
SMILES
CC(=O)NCCCC(C)(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/C33H45N3O10S/c1-22(37)34-14-7-13-33(2,3)20-36(47(40,41)24-10-11-28-29(17-24)45-21-44-28)18-27(38)26(16-23-8-5-4-6-9-23)35-32(39)46-30-19-43-31-25(30)12-15-42-31/h4-6,8-11,17,25-27,30-31,38H,7,12-16,18-21H2,1-3H3,(H,34,37)(H,35,39)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
KOJNTMCPHSTZQT-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-acetamido-2,2-dimethylpentyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.2826 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.28988 250.7
[M+Na]+ 698.27182 263.1
[M-H]- 674.27532 262.0
[M+NH4]+ 693.31642 250.2
[M+K]+ 714.24576 252.0
[M+H-H2O]+ 658.27986 248.8
[M+HCOO]- 720.28080 264.9
[M+CH3COO]- 734.29645 274.8
[M+Na-2H]- 696.25727 276.7
[M]+ 675.28205 285.3
[M]- 675.28315 285.3
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

No patent data available for this compound.