PubChemLite - Schembl4768571 (C30H40FN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C(=O)C4CCN(CC4)C(=O)C

InChI

InChI=1S/C30H40FN3O2/c1-23-4-10-29(11-5-23)34(30(36)27-14-20-33(21-15-27)24(2)35)17-3-16-32-18-12-26(13-19-32)22-25-6-8-28(31)9-7-25/h4-11,26-27H,3,12-22H2,1-2H3

InChIKey

LGUKZSQROITNSF-UHFFFAOYSA-N

Compound name

1-acetyl-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-N-(4-methylphenyl)piperidine-4-carboxamide

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]+	494.31774	225.9
[M+Na]+	516.29968	224.3
[M-H]-	492.30318	232.3
[M+NH4]+	511.34428	228.7
[M+K]+	532.27362	218.5
[M+H-H2O]+	476.30772	210.9
[M+HCOO]-	538.30866	234.8
[M+CH3COO]-	552.32431	247.1
[M+Na-2H]-	514.28513	218.5
[M]+	493.30991	218.3
[M]-	493.31101	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.31774

225.9

[M+Na]+

516.29968

224.3

[M-H]-

492.30318

232.3

[M+NH4]+

511.34428

228.7

[M+K]+

532.27362

218.5

[M+H-H2O]+

476.30772

210.9

[M+HCOO]-

538.30866

234.8

[M+CH3COO]-

552.32431

247.1

[M+Na-2H]-

514.28513

218.5

[M]+

493.30991

218.3

[M]-

493.31101

218.3

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

Schembl4768571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe