PubChemLite - Gt-12 (C28H46N4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1CCCN(C1)CC2=CC=C(C=C2)CN3CCCC(C3)C(=O)N(CC)CC

InChI

InChI=1S/C28H46N4O2/c1-5-31(6-2)27(33)25-11-9-17-29(21-25)19-23-13-15-24(16-14-23)20-30-18-10-12-26(22-30)28(34)32(7-3)8-4/h13-16,25-26H,5-12,17-22H2,1-4H3

InChIKey

UYTJVLIRSXKFPI-UHFFFAOYSA-N

Compound name

1-[[4-[[3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide

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]+	471.36938	222.1
[M+Na]+	493.35132	218.7
[M-H]-	469.35482	228.0
[M+NH4]+	488.39592	226.8
[M+K]+	509.32526	215.9
[M+H-H2O]+	453.35936	209.2
[M+HCOO]-	515.36030	233.3
[M+CH3COO]-	529.37595	249.8
[M+Na-2H]-	491.33677	214.9
[M]+	470.36155	218.0
[M]-	470.36265	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.36938

222.1

[M+Na]+

493.35132

218.7

[M-H]-

469.35482

228.0

[M+NH4]+

488.39592

226.8

[M+K]+

509.32526

215.9

[M+H-H2O]+

453.35936

209.2

[M+HCOO]-

515.36030

233.3

[M+CH3COO]-

529.37595

249.8

[M+Na-2H]-

491.33677

214.9

[M]+

470.36155

218.0

[M]-

470.36265

218.0

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

Gt-12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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