PubChemLite - Chembl39749 (C33H34N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H34N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-20,30-32,36H,21-25H2/t30-,31-,32-/m1/s1

InChIKey

DZTSJPNBPICINL-XWHIBYANSA-N

Compound name

(4R,5R,6R)-1,3,4-tribenzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-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]+	491.26930	226.9
[M+Na]+	513.25124	229.4
[M-H]-	489.25474	236.1
[M+NH4]+	508.29584	228.6
[M+K]+	529.22518	219.7
[M+H-H2O]+	473.25928	211.4
[M+HCOO]-	535.26022	239.6
[M+CH3COO]-	549.27587	231.4
[M+Na-2H]-	511.23669	224.5
[M]+	490.26147	222.1
[M]-	490.26257	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26930

226.9

[M+Na]+

513.25124

229.4

[M-H]-

489.25474

236.1

[M+NH4]+

508.29584

228.6

[M+K]+

529.22518

219.7

[M+H-H2O]+

473.25928

211.4

[M+HCOO]-

535.26022

239.6

[M+CH3COO]-

549.27587

231.4

[M+Na-2H]-

511.23669

224.5

[M]+

490.26147

222.1

[M]-

490.26257

222.1

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

Chembl39749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe