PubChemLite - Chembl327846 (C29H32N2O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C29H32N2O/c32-29(26-14-8-3-9-15-26)31-21-27(28(22-31)25-12-6-2-7-13-25)20-30-18-16-24(17-19-30)23-10-4-1-5-11-23/h1-15,24,27-28H,16-22H2/t27-,28+/m0/s1

InChIKey

CGHMTSVQIAJUTD-WUFINQPMSA-N

Compound name

phenyl-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-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]+	425.25874	207.4
[M+Na]+	447.24068	208.3
[M-H]-	423.24418	217.8
[M+NH4]+	442.28528	214.1
[M+K]+	463.21462	200.5
[M+H-H2O]+	407.24872	193.6
[M+HCOO]-	469.24966	220.3
[M+CH3COO]-	483.26531	213.2
[M+Na-2H]-	445.22613	202.6
[M]+	424.25091	198.8
[M]-	424.25201	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.25874

207.4

[M+Na]+

447.24068

208.3

[M-H]-

423.24418

217.8

[M+NH4]+

442.28528

214.1

[M+K]+

463.21462

200.5

[M+H-H2O]+

407.24872

193.6

[M+HCOO]-

469.24966

220.3

[M+CH3COO]-

483.26531

213.2

[M+Na-2H]-

445.22613

202.6

[M]+

424.25091

198.8

[M]-

424.25201

198.8

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

Chembl327846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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