PubChemLite - Chembl90129 (C29H31FN2O)

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=C5F

InChI

InChI=1S/C29H31FN2O/c30-28-14-8-7-13-26(28)29(33)32-20-25(27(21-32)24-11-5-2-6-12-24)19-31-17-15-23(16-18-31)22-9-3-1-4-10-22/h1-14,23,25,27H,15-21H2/t25-,27+/m0/s1

InChIKey

JUEQHBNCBLUIKN-AHKZPQOWSA-N

Compound name

(2-fluorophenyl)-[(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]+	443.24931	211.5
[M+Na]+	465.23125	213.5
[M-H]-	441.23475	221.0
[M+NH4]+	460.27585	217.8
[M+K]+	481.20519	205.1
[M+H-H2O]+	425.23929	197.0
[M+HCOO]-	487.24023	223.4
[M+CH3COO]-	501.25588	217.1
[M+Na-2H]-	463.21670	205.4
[M]+	442.24148	202.5
[M]-	442.24258	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.24931

211.5

[M+Na]+

465.23125

213.5

[M-H]-

441.23475

221.0

[M+NH4]+

460.27585

217.8

[M+K]+

481.20519

205.1

[M+H-H2O]+

425.23929

197.0

[M+HCOO]-

487.24023

223.4

[M+CH3COO]-

501.25588

217.1

[M+Na-2H]-

463.21670

205.4

[M]+

442.24148

202.5

[M]-

442.24258

202.5

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

Chembl90129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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