CID 6321085

Chembl365652

Structural Information

Molecular Formula
C31H43N3O12S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCNS(=O)(=O)C)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/C31H43N3O12S2/c1-20(2)16-34(48(39,40)23-8-9-27-28(15-23)45-19-44-27)17-26(35)25(33-31(36)46-29-18-43-30-24(29)10-12-42-30)14-21-4-6-22(7-5-21)41-13-11-32-47(3,37)38/h4-9,15,20,24-26,29-30,32,35H,10-14,16-19H2,1-3H3,(H,33,36)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
GHYDUSCMIGNACO-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(2-methylpropyl)amino]-3-hydroxy-1-[4-[2-(methanesulfonamido)ethoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

713.2288 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.23608 258.4
[M+Na]+ 736.21802 262.8
[M-H]- 712.22152 262.5
[M+NH4]+ 731.26262 263.1
[M+K]+ 752.19196 269.3
[M+H-H2O]+ 696.22606 249.0
[M+HCOO]- 758.22700 264.0
[M+CH3COO]- 772.24265 278.2
[M+Na-2H]- 734.20347 275.3
[M]+ 713.22825 286.6
[M]- 713.22935 286.6
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