PubChemLite - Chembl106264 (C33H40N2O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3

InChIKey

PUZLCPWAFDYXST-UHFFFAOYSA-N

Compound name

(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-phenylphenyl)methyl]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]+	481.32134	226.7
[M+Na]+	503.30328	227.8
[M-H]-	479.30678	236.5
[M+NH4]+	498.34788	231.5
[M+K]+	519.27722	219.8
[M+H-H2O]+	463.31132	211.0
[M+HCOO]-	525.31226	235.7
[M+CH3COO]-	539.32791	230.8
[M+Na-2H]-	501.28873	221.3
[M]+	480.31351	218.0
[M]-	480.31461	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.32134

226.7

[M+Na]+

503.30328

227.8

[M-H]-

479.30678

236.5

[M+NH4]+

498.34788

231.5

[M+K]+

519.27722

219.8

[M+H-H2O]+

463.31132

211.0

[M+HCOO]-

525.31226

235.7

[M+CH3COO]-

539.32791

230.8

[M+Na-2H]-

501.28873

221.3

[M]+

480.31351

218.0

[M]-

480.31461

218.0

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

Chembl106264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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