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

literature stripe

Patent stripe

patents stripe