PubChemLite - Eliglustat (C23H36N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	405.27480	203.6
[M+Na]+	427.25674	202.1
[M-H]-	403.26024	206.7
[M+NH4]+	422.30134	210.9
[M+K]+	443.23068	200.6
[M+H-H2O]+	387.26478	194.4
[M+HCOO]-	449.26572	213.8
[M+CH3COO]-	463.28137	223.9
[M+Na-2H]-	425.24219	200.6
[M]+	404.26697	202.1
[M]-	404.26807	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.27480

203.6

[M+Na]+

427.25674

202.1

[M-H]-

403.26024

206.7

[M+NH4]+

422.30134

210.9

[M+K]+

443.23068

200.6

[M+H-H2O]+

387.26478

194.4

[M+HCOO]-

449.26572

213.8

[M+CH3COO]-

463.28137

223.9

[M+Na-2H]-

425.24219

200.6

[M]+

404.26697

202.1

[M]-

404.26807

202.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Eliglustat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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