PubChemLite - 1-piperazineacetic acid, alpha-methyl-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, diphenylmethyl ester, (e)-2-butenedioate (1:2) (C33H39F3N4O2)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC(C1=CC=CC=C1)C2=CC=CC=C2)N3CCN(CC3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C33H39F3N4O2/c1-26(32(41)42-31(27-9-4-2-5-10-27)28-11-6-3-7-12-28)39-21-17-37(18-22-39)15-16-38-19-23-40(24-20-38)30-14-8-13-29(25-30)33(34,35)36/h2-14,25-26,31H,15-24H2,1H3

InChIKey

KBTCFROFBIAPAO-UHFFFAOYSA-N

Compound name

benzhydryl 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]+	581.30978	242.0
[M+Na]+	603.29172	239.7
[M-H]-	579.29522	244.3
[M+NH4]+	598.33632	236.9
[M+K]+	619.26566	231.4
[M+H-H2O]+	563.29976	222.7
[M+HCOO]-	625.30070	241.5
[M+CH3COO]-	639.31635	241.5
[M+Na-2H]-	601.27717	235.4
[M]+	580.30195	230.1
[M]-	580.30305	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.30978

242.0

[M+Na]+

603.29172

239.7

[M-H]-

579.29522

244.3

[M+NH4]+

598.33632

236.9

[M+K]+

619.26566

231.4

[M+H-H2O]+

563.29976

222.7

[M+HCOO]-

625.30070

241.5

[M+CH3COO]-

639.31635

241.5

[M+Na-2H]-

601.27717

235.4

[M]+

580.30195

230.1

[M]-

580.30305

230.1

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)-, diphenylmethyl ester, (e)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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