PubChemLite - Schembl6087400 (C31H28N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=C4C=CC=CC4=CC5=CC=CC=C53)C(C)C)C

InChI

InChI=1S/C31H28N2O3/c1-18(2)27-28(29(34)23-14-19(3)13-20(4)15-23)33(31(36)32-30(27)35)17-26-24-11-7-5-9-21(24)16-22-10-6-8-12-25(22)26/h5-16,18H,17H2,1-4H3,(H,32,35,36)

InChIKey

TZSREDKRLQQHDZ-UHFFFAOYSA-N

Compound name

1-(anthracen-9-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-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]+	477.21728	222.2
[M+Na]+	499.19922	231.6
[M-H]-	475.20272	230.2
[M+NH4]+	494.24382	228.0
[M+K]+	515.17316	223.1
[M+H-H2O]+	459.20726	209.1
[M+HCOO]-	521.20820	236.4
[M+CH3COO]-	535.22385	229.5
[M+Na-2H]-	497.18467	221.7
[M]+	476.20945	225.5
[M]-	476.21055	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21728

222.2

[M+Na]+

499.19922

231.6

[M-H]-

475.20272

230.2

[M+NH4]+

494.24382

228.0

[M+K]+

515.17316

223.1

[M+H-H2O]+

459.20726

209.1

[M+HCOO]-

521.20820

236.4

[M+CH3COO]-

535.22385

229.5

[M+Na-2H]-

497.18467

221.7

[M]+

476.20945

225.5

[M]-

476.21055

225.5

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

Schembl6087400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe