Chembl37639 (C27H27N3O2)

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#N)CC4=CC=CC=C4)O

InChI

InChI=1S/C27H27N3O2/c28-18-22-12-7-13-23(16-22)19-30-25(17-21-10-5-2-6-11-21)26(31)24(29-27(30)32)15-14-20-8-3-1-4-9-20/h1-13,16,24-26,31H,14-15,17,19H2,(H,29,32)/t24-,25-,26-/m1/s1

InChIKey

KVIQOVBLAYGLMI-TWJOJJKGSA-N

Compound name

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

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]+	426.217606	208.2
[M+Na]+	448.199548	214.8
[M-H]-	424.203054	211.4
[M+NH4]+	443.244153	211.8
[M+K]+	464.173488	203.3
[M+H-H2O]+	408.207590	189.5
[M+HCOO]-	470.208531	217.7
[M+CH3COO]-	484.224181	212.4
[M+Na-2H]-	446.184996	206.0
[M]+	425.20978142	197.8
[M]-	425.21087858	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.217606

208.2

[M+Na]+

448.199548

214.8

[M-H]-

424.203054

211.4

[M+NH4]+

443.244153

211.8

[M+K]+

464.173488

203.3

[M+H-H2O]+

408.207590

189.5

[M+HCOO]-

470.208531

217.7

[M+CH3COO]-

484.224181

212.4

[M+Na-2H]-

446.184996

206.0

[M]+

425.20978142

197.8

[M]-

425.21087858

197.8

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

Chembl37639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe