PubChemLite - Chembl38281 (C27H29N3O3)

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)C(=O)N)CC4=CC=CC=C4)O

InChI

InChI=1S/C27H29N3O3/c28-26(32)22-13-7-12-21(16-22)18-30-24(17-20-10-5-2-6-11-20)25(31)23(29-27(30)33)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,31H,14-15,17-18H2,(H2,28,32)(H,29,33)/t23-,24-,25-/m1/s1

InChIKey

LEKZXRMIXMQSLA-UBFVSLLYSA-N

Compound name

3-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]benzamide

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]+	444.22818	210.7
[M+Na]+	466.21012	213.4
[M-H]-	442.21362	216.4
[M+NH4]+	461.25472	213.9
[M+K]+	482.18406	205.3
[M+H-H2O]+	426.21816	198.1
[M+HCOO]-	488.21910	223.2
[M+CH3COO]-	502.23475	215.8
[M+Na-2H]-	464.19557	208.1
[M]+	443.22035	204.4
[M]-	443.22145	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.22818

210.7

[M+Na]+

466.21012

213.4

[M-H]-

442.21362

216.4

[M+NH4]+

461.25472

213.9

[M+K]+

482.18406

205.3

[M+H-H2O]+

426.21816

198.1

[M+HCOO]-

488.21910

223.2

[M+CH3COO]-

502.23475

215.8

[M+Na-2H]-

464.19557

208.1

[M]+

443.22035

204.4

[M]-

443.22145

204.4

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

Chembl38281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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