PubChemLite - 84916-38-1 (C26H36N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)OC(CN1CCN(CC1)C2=CC=CC=N2)CN3C(=O)C4CC=CCC4C3=O

InChI

InChI=1S/C26H36N4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23/h5-8,11,13,20-22H,2-4,9-10,12,14-19H2,1H3

InChIKey

GAOOLCSGFYICGG-UHFFFAOYSA-N

Compound name

[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate

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]+	469.28093	217.3
[M+Na]+	491.26287	217.8
[M-H]-	467.26637	219.9
[M+NH4]+	486.30747	221.2
[M+K]+	507.23681	212.5
[M+H-H2O]+	451.27091	204.3
[M+HCOO]-	513.27185	224.3
[M+CH3COO]-	527.28750	235.7
[M+Na-2H]-	489.24832	210.6
[M]+	468.27310	214.2
[M]-	468.27420	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28093

217.3

[M+Na]+

491.26287

217.8

[M-H]-

467.26637

219.9

[M+NH4]+

486.30747

221.2

[M+K]+

507.23681

212.5

[M+H-H2O]+

451.27091

204.3

[M+HCOO]-

513.27185

224.3

[M+CH3COO]-

527.28750

235.7

[M+Na-2H]-

489.24832

210.6

[M]+

468.27310

214.2

[M]-

468.27420

214.2

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

84916-38-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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