PubChemLite - 228418-79-9 (C28H38N2O2)

Structural Information

Molecular Formula

SMILES

CC(CCN1CCN(CC1)C2=CC=CC=C2OC)(C3=CC=CC=C3)C(=O)C4CCCCC4

InChI

InChI=1S/C28H38N2O2/c1-28(24-13-7-4-8-14-24,27(31)23-11-5-3-6-12-23)17-18-29-19-21-30(22-20-29)25-15-9-10-16-26(25)32-2/h4,7-10,13-16,23H,3,5-6,11-12,17-22H2,1-2H3

InChIKey

GXVHRYDXBSTHCF-UHFFFAOYSA-N

Compound name

1-cyclohexyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-2-phenylbutan-1-one

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]+	435.30061	210.9
[M+Na]+	457.28255	209.4
[M-H]-	433.28605	217.2
[M+NH4]+	452.32715	215.5
[M+K]+	473.25649	203.6
[M+H-H2O]+	417.29059	197.5
[M+HCOO]-	479.29153	219.3
[M+CH3COO]-	493.30718	229.7
[M+Na-2H]-	455.26800	208.6
[M]+	434.29278	203.1
[M]-	434.29388	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.30061

210.9

[M+Na]+

457.28255

209.4

[M-H]-

433.28605

217.2

[M+NH4]+

452.32715

215.5

[M+K]+

473.25649

203.6

[M+H-H2O]+

417.29059

197.5

[M+HCOO]-

479.29153

219.3

[M+CH3COO]-

493.30718

229.7

[M+Na-2H]-

455.26800

208.6

[M]+

434.29278

203.1

[M]-

434.29388

203.1

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

228418-79-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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