PubChemLite - Tr 3012 (C29H30N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)CCCN3C(=O)C(NC3=O)(C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C29H30N4O4/c34-27-29(24-10-5-2-6-11-24,25-12-14-26(15-13-25)33(36)37)30-28(35)32(27)19-7-18-31-20-16-23(17-21-31)22-8-3-1-4-9-22/h1-6,8-15,23H,7,16-21H2,(H,30,35)

InChIKey

BIWZAOFMWOJBKN-UHFFFAOYSA-N

Compound name

5-(4-nitrophenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione

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]+	499.23398	222.0
[M+Na]+	521.21592	222.5
[M-H]-	497.21942	230.8
[M+NH4]+	516.26052	224.5
[M+K]+	537.18986	210.8
[M+H-H2O]+	481.22396	211.7
[M+HCOO]-	543.22490	234.0
[M+CH3COO]-	557.24055	231.4
[M+Na-2H]-	519.20137	221.0
[M]+	498.22615	213.1
[M]-	498.22725	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23398

222.0

[M+Na]+

521.21592

222.5

[M-H]-

497.21942

230.8

[M+NH4]+

516.26052

224.5

[M+K]+

537.18986

210.8

[M+H-H2O]+

481.22396

211.7

[M+HCOO]-

543.22490

234.0

[M+CH3COO]-

557.24055

231.4

[M+Na-2H]-

519.20137

221.0

[M]+

498.22615

213.1

[M]-

498.22725

213.1

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

Tr 3012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe