CID 5743189

Bdbm4690

Structural Information

Molecular Formula
C34H41N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCC2=CC=CC=N2)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/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
CFXFLQMJJDCVNR-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]-3-hydroxy-1-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

683.2513 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.25858 246.5
[M+Na]+ 706.24052 243.2
[M-H]- 682.24402 260.8
[M+NH4]+ 701.28512 244.5
[M+K]+ 722.21446 249.8
[M+H-H2O]+ 666.24856 243.4
[M+HCOO]- 728.24950 251.8
[M+CH3COO]- 742.26515 273.1
[M+Na-2H]- 704.22597 270.2
[M]+ 683.25075 255.4
[M]- 683.25185 255.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.