CID 15956070

Chembl380741

Structural Information

Molecular Formula
C32H39N3O10S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCC2=CN=CS2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C32H39N3O10S2/c1-20(2)14-35(47(38,39)24-7-8-28-29(12-24)44-19-43-28)15-27(36)26(34-32(37)45-30-17-42-31-25(30)9-10-40-31)11-21-3-5-22(6-4-21)41-16-23-13-33-18-46-23/h3-8,12-13,18,20,25-27,30-31,36H,9-11,14-17,19H2,1-2H3,(H,34,37)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
UBFLWHAPECXDBH-JIPUOCAHSA-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-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.2077 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.21498 245.7
[M+Na]+ 712.19692 244.0
[M-H]- 688.20042 260.6
[M+NH4]+ 707.24152 246.8
[M+K]+ 728.17086 251.1
[M+H-H2O]+ 672.20496 247.7
[M+HCOO]- 734.20590 249.4
[M+CH3COO]- 748.22155 269.5
[M+Na-2H]- 710.18237 262.3
[M]+ 689.20715 256.8
[M]- 689.20825 256.8
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.