CID 23652731

Eliglustat

Structural Information

Molecular Formula
C23H36N2O4
SMILES
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O
InChI
InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
InChIKey
FJZZPCZKBUKGGU-AUSIDOKSSA-N
Compound name
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

81
References

5762
Patents

404.26752 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.27480 203.2
[M+Na]+ 427.25674 209.5
[M+NH4]+ 422.30134 208.0
[M+K]+ 443.23068 206.6
[M-H]- 403.26024 207.0
[M+Na-2H]- 425.24219 202.8
[M]+ 404.26697 204.6
[M]- 404.26807 204.6
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