PubChemLite - Chembl2031958 (C32H40F2N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)CCCCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

InChI

InChI=1S/C32H40F2N2O3/c1-37-30-21-24(22-31(38-2)32(30)39-3)23-36-19-17-35(18-20-36)16-6-4-5-7-29(25-8-12-27(33)13-9-25)26-10-14-28(34)15-11-26/h8-15,21-22,29H,4-7,16-20,23H2,1-3H3

InChIKey

FSLMXULFVDTVHG-UHFFFAOYSA-N

Compound name

1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

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]+	539.30798	239.3
[M+Na]+	561.28992	241.7
[M-H]-	537.29342	244.3
[M+NH4]+	556.33452	240.6
[M+K]+	577.26386	234.4
[M+H-H2O]+	521.29796	222.6
[M+HCOO]-	583.29890	249.6
[M+CH3COO]-	597.31455	252.0
[M+Na-2H]-	559.27537	232.5
[M]+	538.30015	239.0
[M]-	538.30125	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.30798

239.3

[M+Na]+

561.28992

241.7

[M-H]-

537.29342

244.3

[M+NH4]+

556.33452

240.6

[M+K]+

577.26386

234.4

[M+H-H2O]+

521.29796

222.6

[M+HCOO]-

583.29890

249.6

[M+CH3COO]-

597.31455

252.0

[M+Na-2H]-

559.27537

232.5

[M]+

538.30015

239.0

[M]-

538.30125

239.0

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

Chembl2031958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe