PubChemLite - Chembl36939 (C26H28N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC(=CC=C3)O)CC4=CC=CC=C4)O

InChI

InChI=1S/C26H28N2O3/c29-22-13-7-12-21(16-22)18-28-24(17-20-10-5-2-6-11-20)25(30)23(27-26(28)31)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,29-30H,14-15,17-18H2,(H,27,31)/t23-,24-,25-/m1/s1

InChIKey

FJDKMRVTSRTHNT-UBFVSLLYSA-N

Compound name

(4R,5R,6R)-6-benzyl-5-hydroxy-1-[(3-hydroxyphenyl)methyl]-4-(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]+	417.21728	204.5
[M+Na]+	439.19922	208.2
[M-H]-	415.20272	209.4
[M+NH4]+	434.24382	208.9
[M+K]+	455.17316	199.6
[M+H-H2O]+	399.20726	192.2
[M+HCOO]-	461.20820	216.1
[M+CH3COO]-	475.22385	210.2
[M+Na-2H]-	437.18467	203.1
[M]+	416.20945	198.8
[M]-	416.21055	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.21728

204.5

[M+Na]+

439.19922

208.2

[M-H]-

415.20272

209.4

[M+NH4]+

434.24382

208.9

[M+K]+

455.17316

199.6

[M+H-H2O]+

399.20726

192.2

[M+HCOO]-

461.20820

216.1

[M+CH3COO]-

475.22385

210.2

[M+Na-2H]-

437.18467

203.1

[M]+

416.20945

198.8

[M]-

416.21055

198.8

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

Chembl36939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe