PubChemLite - Chembl147615 (C33H32F2N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]([C@@H]2[C@H](N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)O)[C@H](CC5=CC=CC=C5)F)F

InChI

InChI=1S/C33H32F2N2O3/c34-29(19-23-9-3-1-4-10-23)31-32(30(35)20-24-11-5-2-6-12-24)37(22-26-14-8-16-28(39)18-26)33(40)36(31)21-25-13-7-15-27(38)17-25/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m0/s1

InChIKey

NVBSAXMZHTXMAM-GASGPIRDSA-N

Compound name

(4S,5S)-4,5-bis[(1S)-1-fluoro-2-phenylethyl]-1,3-bis[(3-hydroxyphenyl)methyl]imidazolidin-2-one

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]+	543.24538	233.3
[M+Na]+	565.22732	236.3
[M-H]-	541.23082	240.3
[M+NH4]+	560.27192	234.4
[M+K]+	581.20126	227.3
[M+H-H2O]+	525.23536	218.4
[M+HCOO]-	587.23630	243.2
[M+CH3COO]-	601.25195	237.1
[M+Na-2H]-	563.21277	225.0
[M]+	542.23755	228.6
[M]-	542.23865	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.24538

233.3

[M+Na]+

565.22732

236.3

[M-H]-

541.23082

240.3

[M+NH4]+

560.27192

234.4

[M+K]+

581.20126

227.3

[M+H-H2O]+

525.23536

218.4

[M+HCOO]-

587.23630

243.2

[M+CH3COO]-

601.25195

237.1

[M+Na-2H]-

563.21277

225.0

[M]+

542.23755

228.6

[M]-

542.23865

228.6

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

Chembl147615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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