PubChemLite - Chembl58176 (C32H39N3O3)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C(=O)C2=C(C=CC=C2OC)OC)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H39N3O3/c1-32(19-23-33(24-20-32)31(36)30-28(37-2)15-10-16-29(30)38-3)34-21-17-27(18-22-34)35(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-16,27H,17-24H2,1-3H3

InChIKey

MVNNBOOQUVZTLT-UHFFFAOYSA-N

Compound name

(2,6-dimethoxyphenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]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]+	514.30641	229.1
[M+Na]+	536.28835	228.4
[M-H]-	512.29185	240.0
[M+NH4]+	531.33295	232.2
[M+K]+	552.26229	223.7
[M+H-H2O]+	496.29639	213.1
[M+HCOO]-	558.29733	240.3
[M+CH3COO]-	572.31298	233.0
[M+Na-2H]-	534.27380	225.7
[M]+	513.29858	223.1
[M]-	513.29968	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.30641

229.1

[M+Na]+

536.28835

228.4

[M-H]-

512.29185

240.0

[M+NH4]+

531.33295

232.2

[M+K]+

552.26229

223.7

[M+H-H2O]+

496.29639

213.1

[M+HCOO]-

558.29733

240.3

[M+CH3COO]-

572.31298

233.0

[M+Na-2H]-

534.27380

225.7

[M]+

513.29858

223.1

[M]-

513.29968

223.1

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

Chembl58176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe