PubChemLite - Schembl6086784 (C31H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)C(C)C)C

InChI

InChI=1S/C31H26N2O5/c1-16(2)25-26(27(34)20-12-17(3)11-18(4)13-20)33(31(38)32-30(25)37)15-19-9-10-23-24(14-19)29(36)22-8-6-5-7-21(22)28(23)35/h5-14,16H,15H2,1-4H3,(H,32,37,38)

InChIKey

RTQIFFXUWZVZCN-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-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]+	507.19145	226.1
[M+Na]+	529.17339	235.1
[M-H]-	505.17689	234.0
[M+NH4]+	524.21799	230.6
[M+K]+	545.14733	227.9
[M+H-H2O]+	489.18143	213.2
[M+HCOO]-	551.18237	238.0
[M+CH3COO]-	565.19802	249.3
[M+Na-2H]-	527.15884	222.9
[M]+	506.18362	228.9
[M]-	506.18472	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.19145

226.1

[M+Na]+

529.17339

235.1

[M-H]-

505.17689

234.0

[M+NH4]+

524.21799

230.6

[M+K]+

545.14733

227.9

[M+H-H2O]+

489.18143

213.2

[M+HCOO]-

551.18237

238.0

[M+CH3COO]-

565.19802

249.3

[M+Na-2H]-

527.15884

222.9

[M]+

506.18362

228.9

[M]-

506.18472

228.9

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

Schembl6086784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe