CID 514958

Arylsulfonamide 10c

Structural Information

Molecular Formula
C31H43N3O9S
SMILES
CC(C)(CCCN)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/C31H43N3O9S/c1-31(2,12-6-13-32)19-34(44(37,38)22-9-10-26-27(16-22)42-20-41-26)17-25(35)24(15-21-7-4-3-5-8-21)33-30(36)43-28-18-40-29-23(28)11-14-39-29/h3-5,7-10,16,23-25,28-29,35H,6,11-15,17-20,32H2,1-2H3,(H,33,36)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
VBKYKUHUVHNPMS-KTJDEMTHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-amino-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

10
Patents

633.272 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.27928 241.2
[M+Na]+ 656.26122 237.4
[M-H]- 632.26472 252.4
[M+NH4]+ 651.30582 242.5
[M+K]+ 672.23516 243.0
[M+H-H2O]+ 616.26926 239.2
[M+HCOO]- 678.27020 247.0
[M+CH3COO]- 692.28585 267.2
[M+Na-2H]- 654.24667 241.5
[M]+ 633.27145 248.0
[M]- 633.27255 248.0
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