CID 480441

Arylsulfonamide 13

Structural Information

Molecular Formula
C32H43N3O11S
SMILES
CC(C)(CCNC(=O)OC)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(2,12-13-33-30(37)41-3)19-35(47(39,40)22-9-10-26-27(16-22)45-20-44-26)17-25(36)24(15-21-7-5-4-6-8-21)34-31(38)46-28-18-43-29-23(28)11-14-42-29/h4-10,16,23-25,28-29,36H,11-15,17-20H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
IJFGVHKLKYXIMC-KTJDEMTHSA-N
Compound name
methyl N-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

677.26184 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.26912 258.9
[M+Na]+ 700.25106 261.6
[M-H]- 676.25456 262.1
[M+NH4]+ 695.29566 262.7
[M+K]+ 716.22500 269.6
[M+H-H2O]+ 660.25910 247.8
[M+HCOO]- 722.26004 263.6
[M+CH3COO]- 736.27569 273.9
[M+Na-2H]- 698.23651 275.2
[M]+ 677.26129 283.1
[M]- 677.26239 283.1
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