PubChemLite - Ij8eqr3rmk (C32H32N2O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)/C=C(/CC2=CC=CC=C2)\N)N(CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C32H32N2O/c33-30(21-26-13-5-1-6-14-26)23-32(35)31(22-27-15-7-2-8-16-27)34(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,23,31H,21-22,24-25,33H2/b30-23-/t31-/m0/s1

InChIKey

IVYLNCUETJNNJU-AYRMWSDDSA-N

Compound name

(Z,2S)-5-amino-2-(dibenzylamino)-1,6-diphenylhex-4-en-3-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]+	461.25874	217.7
[M+Na]+	483.24068	216.4
[M-H]-	459.24418	228.0
[M+NH4]+	478.28528	223.1
[M+K]+	499.21462	209.6
[M+H-H2O]+	443.24872	204.8
[M+HCOO]-	505.24966	237.2
[M+CH3COO]-	519.26531	241.8
[M+Na-2H]-	481.22613	216.7
[M]+	460.25091	213.9
[M]-	460.25201	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.25874

217.7

[M+Na]+

483.24068

216.4

[M-H]-

459.24418

228.0

[M+NH4]+

478.28528

223.1

[M+K]+

499.21462

209.6

[M+H-H2O]+

443.24872

204.8

[M+HCOO]-

505.24966

237.2

[M+CH3COO]-

519.26531

241.8

[M+Na-2H]-

481.22613

216.7

[M]+

460.25091

213.9

[M]-

460.25201

213.9

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

Ij8eqr3rmk

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe