PubChemLite - Nizubaglustat (C24H32FNO5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@@H](N1CCCCCOCC2=CC(=C(C=C2)C3=CC=CC=C3)F)CO)O)O)O

InChI

InChI=1S/C24H32FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h1,3-4,7-10,13,21-24,27-30H,2,5-6,11-12,14-16H2/t21-,22-,23+,24+/m0/s1

InChIKey

IRIRASPSMMWZOM-CJRSTVEYSA-N

Compound name

(2S,3R,4R,5S)-1-[5-[(3-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

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]+	434.23372	206.3
[M+Na]+	456.21566	209.6
[M-H]-	432.21916	207.0
[M+NH4]+	451.26026	211.6
[M+K]+	472.18960	203.2
[M+H-H2O]+	416.22370	195.3
[M+HCOO]-	478.22464	216.5
[M+CH3COO]-	492.24029	222.6
[M+Na-2H]-	454.20111	202.2
[M]+	433.22589	203.5
[M]-	433.22699	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.23372

206.3

[M+Na]+

456.21566

209.6

[M-H]-

432.21916

207.0

[M+NH4]+

451.26026

211.6

[M+K]+

472.18960

203.2

[M+H-H2O]+

416.22370

195.3

[M+HCOO]-

478.22464

216.5

[M+CH3COO]-

492.24029

222.6

[M+Na-2H]-

454.20111

202.2

[M]+

433.22589

203.5

[M]-

433.22699

203.5

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

Nizubaglustat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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