CID 15956053

Chembl205549

Structural Information

Molecular Formula
C35H42N2O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=CC(=C2)OC)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/C35H42N2O11S/c1-22(2)18-37(49(40,41)27-11-12-31-32(17-27)46-21-45-31)19-30(38)29(36-35(39)48-33-20-44-34-28(33)13-14-43-34)15-23-7-9-24(10-8-23)47-26-6-4-5-25(16-26)42-3/h4-12,16-17,22,28-30,33-34,38H,13-15,18-21H2,1-3H3,(H,36,39)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
PPNYDLSVNHGINS-VTHVVLAZSA-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-(3-methoxyphenoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.2509 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.25818 251.8
[M+Na]+ 721.24012 248.3
[M-H]- 697.24362 267.1
[M+NH4]+ 716.28472 250.5
[M+K]+ 737.21406 255.9
[M+H-H2O]+ 681.24816 249.5
[M+HCOO]- 743.24910 257.9
[M+CH3COO]- 757.26475 276.9
[M+Na-2H]- 719.22557 280.3
[M]+ 698.25035 292.1
[M]- 698.25145 292.1
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.