PubChemLite - Chembl217057 (C30H32N2O3)

Structural Information

Molecular Formula

SMILES

C1CCCC(CC1)N2CC(CC2=O)C(=O)NC3=CC(=C(C(=C3)C4=CC=CC=C4)O)C5=CC=CC=C5

InChI

InChI=1S/C30H32N2O3/c33-28-17-23(20-32(28)25-15-9-1-2-10-16-25)30(35)31-24-18-26(21-11-5-3-6-12-21)29(34)27(19-24)22-13-7-4-8-14-22/h3-8,11-14,18-19,23,25,34H,1-2,9-10,15-17,20H2,(H,31,35)

InChIKey

QFQRPKHHXYFRPW-UHFFFAOYSA-N

Compound name

1-cycloheptyl-N-(4-hydroxy-3,5-diphenylphenyl)-5-oxopyrrolidine-3-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]+	469.24858	219.3
[M+Na]+	491.23052	219.6
[M-H]-	467.23402	231.6
[M+NH4]+	486.27512	224.8
[M+K]+	507.20446	217.5
[M+H-H2O]+	451.23856	208.6
[M+HCOO]-	513.23950	233.1
[M+CH3COO]-	527.25515	224.6
[M+Na-2H]-	489.21597	213.2
[M]+	468.24075	209.0
[M]-	468.24185	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.24858

219.3

[M+Na]+

491.23052

219.6

[M-H]-

467.23402

231.6

[M+NH4]+

486.27512

224.8

[M+K]+

507.20446

217.5

[M+H-H2O]+

451.23856

208.6

[M+HCOO]-

513.23950

233.1

[M+CH3COO]-

527.25515

224.6

[M+Na-2H]-

489.21597

213.2

[M]+

468.24075

209.0

[M]-

468.24185

209.0

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

Chembl217057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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