PubChemLite - 3-[[(4r,5r)-4-benzyl-3-[(3-cyanophenyl)methyl]-5-hydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile (C28H26N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)N([C@@H]([C@@H]1O)CC2=CC=CC=C2)CC3=CC(=CC=C3)C#N)CC4=CC(=CC=C4)C#N

InChI

InChI=1S/C28H26N4O2/c29-17-22-8-4-10-24(14-22)19-31-13-12-27(33)26(16-21-6-2-1-3-7-21)32(28(31)34)20-25-11-5-9-23(15-25)18-30/h1-11,14-15,26-27,33H,12-13,16,19-20H2/t26-,27-/m1/s1

InChIKey

JMICNUHAQNXTEF-KAYWLYCHSA-N

Compound name

3-[[(4R,5R)-4-benzyl-3-[(3-cyanophenyl)methyl]-5-hydroxy-2-oxo-1,3-diazepan-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]+	451.21285	207.5
[M+Na]+	473.19479	214.9
[M-H]-	449.19829	210.8
[M+NH4]+	468.23939	209.7
[M+K]+	489.16873	208.3
[M+H-H2O]+	433.20283	188.7
[M+HCOO]-	495.20377	212.9
[M+CH3COO]-	509.21942	209.4
[M+Na-2H]-	471.18024	203.3
[M]+	450.20502	195.3
[M]-	450.20612	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.21285

207.5

[M+Na]+

473.19479

214.9

[M-H]-

449.19829

210.8

[M+NH4]+

468.23939

209.7

[M+K]+

489.16873

208.3

[M+H-H2O]+

433.20283

188.7

[M+HCOO]-

495.20377

212.9

[M+CH3COO]-

509.21942

209.4

[M+Na-2H]-

471.18024

203.3

[M]+

450.20502

195.3

[M]-

450.20612

195.3

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

3-[[(4r,5r)-4-benzyl-3-[(3-cyanophenyl)methyl]-5-hydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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