PubChemLite - 1-piperazineacetic acid, alpha-methyl-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, nonyl ester, (e)-2-butenedioate (1:2) (C29H47F3N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCOC(=O)C(C)N1CCN(CC1)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C29H47F3N4O2/c1-3-4-5-6-7-8-9-23-38-28(37)25(2)35-19-15-33(16-20-35)13-14-34-17-21-36(22-18-34)27-12-10-11-26(24-27)29(30,31)32/h10-12,24-25H,3-9,13-23H2,1-2H3

InChIKey

RUONVKNRPIUYTE-UHFFFAOYSA-N

Compound name

nonyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate

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]+	541.37238	239.8
[M+Na]+	563.35432	237.7
[M-H]-	539.35782	236.1
[M+NH4]+	558.39892	238.2
[M+K]+	579.32826	230.8
[M+H-H2O]+	523.36236	223.1
[M+HCOO]-	585.36330	239.8
[M+CH3COO]-	599.37895	249.9
[M+Na-2H]-	561.33977	231.3
[M]+	540.36455	232.8
[M]-	540.36565	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.37238

239.8

[M+Na]+

563.35432

237.7

[M-H]-

539.35782

236.1

[M+NH4]+

558.39892

238.2

[M+K]+

579.32826

230.8

[M+H-H2O]+

523.36236

223.1

[M+HCOO]-

585.36330

239.8

[M+CH3COO]-

599.37895

249.9

[M+Na-2H]-

561.33977

231.3

[M]+

540.36455

232.8

[M]-

540.36565

232.8

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

1-piperazineacetic acid, alpha-methyl-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, nonyl ester, (e)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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