PubChemLite - Bdbm1147 (C34H34N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C#N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O

InChI

InChI=1S/C34H34N4O2/c35-22-27-13-7-14-28(19-27)23-37-31(18-17-25-9-3-1-4-10-25)33(39)32(21-26-11-5-2-6-12-26)38(34(37)40)24-29-15-8-16-30(36)20-29/h1-16,19-20,31-33,39H,17-18,21,23-24,36H2/t31-,32-,33-/m1/s1

InChIKey

DFGJLUJLBXTMOK-WRVRXEDSSA-N

Compound name

3-[[(4R,5R,6R)-3-[(3-aminophenyl)methyl]-4-benzyl-5-hydroxy-2-oxo-6-(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]+	531.27548	238.1
[M+Na]+	553.25742	243.9
[M-H]-	529.26092	243.7
[M+NH4]+	548.30202	237.4
[M+K]+	569.23136	231.2
[M+H-H2O]+	513.26546	217.2
[M+HCOO]-	575.26640	247.5
[M+CH3COO]-	589.28205	240.2
[M+Na-2H]-	551.24287	233.1
[M]+	530.26765	227.8
[M]-	530.26875	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27548

238.1

[M+Na]+

553.25742

243.9

[M-H]-

529.26092

243.7

[M+NH4]+

548.30202

237.4

[M+K]+

569.23136

231.2

[M+H-H2O]+

513.26546

217.2

[M+HCOO]-

575.26640

247.5

[M+CH3COO]-

589.28205

240.2

[M+Na-2H]-

551.24287

233.1

[M]+

530.26765

227.8

[M]-

530.26875

227.8

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

Bdbm1147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe