PubChemLite - Chembl38059 (C33H32N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H32N2O2/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/h1-22,30-32,36H,23-25H2/b22-21+/t30-,31-,32-/m1/s1

InChIKey

RARDCAYFHJNXRJ-IIOHFFPZSA-N

Compound name

(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-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]+	489.25365	226.6
[M+Na]+	511.23559	229.4
[M-H]-	487.23909	235.8
[M+NH4]+	506.28019	228.4
[M+K]+	527.20953	219.2
[M+H-H2O]+	471.24363	211.1
[M+HCOO]-	533.24457	239.4
[M+CH3COO]-	547.26022	231.1
[M+Na-2H]-	509.22104	224.1
[M]+	488.24582	221.1
[M]-	488.24692	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.25365

226.6

[M+Na]+

511.23559

229.4

[M-H]-

487.23909

235.8

[M+NH4]+

506.28019

228.4

[M+K]+

527.20953

219.2

[M+H-H2O]+

471.24363

211.1

[M+HCOO]-

533.24457

239.4

[M+CH3COO]-

547.26022

231.1

[M+Na-2H]-

509.22104

224.1

[M]+

488.24582

221.1

[M]-

488.24692

221.1

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

Chembl38059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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