CID 15956059

Chembl207623

Structural Information

Molecular Formula
C37H45N3O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C)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/C37H45N3O11S/c1-23(2)19-40(52(44,45)29-12-13-33-34(17-29)49-22-48-33)20-32(42)31(39-37(43)51-35-21-47-36-30(35)14-15-46-36)16-25-4-8-27(9-5-25)50-28-10-6-26(7-11-28)18-38-24(3)41/h4-13,17,23,30-32,35-36,42H,14-16,18-22H2,1-3H3,(H,38,41)(H,39,43)/t30-,31-,32+,35-,36+/m0/s1
InChIKey
DQSQEAHXPFWGMY-NKUPVFRDSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[4-(acetamidomethyl)phenoxy]phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.27747 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.28475 272.4
[M+Na]+ 762.26669 276.3
[M-H]- 738.27019 277.5
[M+NH4]+ 757.31129 277.3
[M+K]+ 778.24063 283.2
[M+H-H2O]+ 722.27473 260.7
[M+HCOO]- 784.27567 277.8
[M+CH3COO]- 798.29132 280.6
[M+Na-2H]- 760.25214 290.9
[M]+ 739.27692 304.0
[M]- 739.27802 304.0
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.