CID 15956055

Chembl205621

Structural Information

Molecular Formula
C32H38N4O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=NC=NC=C2)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/C32H38N4O10S/c1-20(2)15-36(47(39,40)23-7-8-27-28(14-23)44-19-43-27)16-26(37)25(35-32(38)46-29-17-42-31-24(29)10-12-41-31)13-21-3-5-22(6-4-21)45-30-9-11-33-18-34-30/h3-9,11,14,18,20,24-26,29,31,37H,10,12-13,15-17,19H2,1-2H3,(H,35,38)/t24-,25-,26+,29-,31+/m0/s1
InChIKey
HXCGQJGIWICBTF-DJTBQIKZSA-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-pyrimidin-4-yloxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.23083 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.23811 239.6
[M+Na]+ 693.22005 237.1
[M-H]- 669.22355 253.3
[M+NH4]+ 688.26465 236.9
[M+K]+ 709.19399 243.9
[M+H-H2O]+ 653.22809 236.1
[M+HCOO]- 715.22903 244.4
[M+CH3COO]- 729.24468 270.3
[M+Na-2H]- 691.20550 259.1
[M]+ 670.23028 248.3
[M]- 670.23138 248.3
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.