PubChemLite - Ibiglustat (C20H24FN3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4

InChI

InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1

InChIKey

YFHRCLAKZBDRHN-MRXNPFEDSA-N

Compound name

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate

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]+	390.16460	187.1
[M+Na]+	412.14654	190.2
[M-H]-	388.15004	185.5
[M+NH4]+	407.19114	202.3
[M+K]+	428.12048	186.6
[M+H-H2O]+	372.15458	179.7
[M+HCOO]-	434.15552	190.2
[M+CH3COO]-	448.17117	193.7
[M+Na-2H]-	410.13199	192.7
[M]+	389.15677	190.2
[M]-	389.15787	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.16460

187.1

[M+Na]+

412.14654

190.2

[M-H]-

388.15004

185.5

[M+NH4]+

407.19114

202.3

[M+K]+

428.12048

186.6

[M+H-H2O]+

372.15458

179.7

[M+HCOO]-

434.15552

190.2

[M+CH3COO]-

448.17117

193.7

[M+Na-2H]-

410.13199

192.7

[M]+

389.15677

190.2

[M]-

389.15787

190.2

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

Ibiglustat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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