CID 15956051

Chembl383481

Structural Information

Molecular Formula
C34H39FN2O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC(=CC=C2)F)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/C34H39FN2O10S/c1-21(2)17-37(48(40,41)26-10-11-30-31(16-26)45-20-44-30)18-29(38)28(36-34(39)47-32-19-43-33-27(32)12-13-42-33)14-22-6-8-24(9-7-22)46-25-5-3-4-23(35)15-25/h3-11,15-16,21,27-29,32-33,38H,12-14,17-20H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
JKEOGRFJSJUIOY-MSUBEGKCSA-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]-1-[4-(3-fluorophenoxy)phenyl]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.23096 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.23824 250.0
[M+Na]+ 709.22018 247.7
[M-H]- 685.22368 264.3
[M+NH4]+ 704.26478 249.4
[M+K]+ 725.19412 253.8
[M+H-H2O]+ 669.22822 247.0
[M+HCOO]- 731.22916 255.3
[M+CH3COO]- 745.24481 274.4
[M+Na-2H]- 707.20563 246.1
[M]+ 686.23041 258.1
[M]- 686.23151 258.1
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

No patent data available for this compound.