PubChemLite - 65274-70-6 (C27H35F3N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)CCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C27H35F3N4O4/c1-36-23-17-20(18-24(37-2)25(23)38-3)26(35)34-15-11-32(12-16-34)8-7-31-9-13-33(14-10-31)22-6-4-5-21(19-22)27(28,29)30/h4-6,17-19H,7-16H2,1-3H3

InChIKey

JHCAKWBIGQSVBW-UHFFFAOYSA-N

Compound name

[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

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]+	537.26833	234.9
[M+Na]+	559.25027	237.2
[M-H]-	535.25377	236.2
[M+NH4]+	554.29487	233.4
[M+K]+	575.22421	231.1
[M+H-H2O]+	519.25831	217.6
[M+HCOO]-	581.25925	237.7
[M+CH3COO]-	595.27490	247.7
[M+Na-2H]-	557.23572	228.8
[M]+	536.26050	229.0
[M]-	536.26160	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.26833

234.9

[M+Na]+

559.25027

237.2

[M-H]-

535.25377

236.2

[M+NH4]+

554.29487

233.4

[M+K]+

575.22421

231.1

[M+H-H2O]+

519.25831

217.6

[M+HCOO]-

581.25925

237.7

[M+CH3COO]-

595.27490

247.7

[M+Na-2H]-

557.23572

228.8

[M]+

536.26050

229.0

[M]-

536.26160

229.0

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

65274-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe