PubChemLite - Schembl6087450 (C29H24N2O5)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)CC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)OC5=CC(=CC(=C5)C)C

InChI

InChI=1S/C29H24N2O5/c1-4-20-27(34)30-29(35)31(28(20)36-19-12-16(2)11-17(3)13-19)15-18-9-10-23-24(14-18)26(33)22-8-6-5-7-21(22)25(23)32/h5-14H,4,15H2,1-3H3,(H,30,34,35)

InChIKey

IUFUVWOSBMUGQK-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenoxy)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-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]+	481.17580	221.5
[M+Na]+	503.15774	232.1
[M-H]-	479.16124	229.8
[M+NH4]+	498.20234	227.5
[M+K]+	519.13168	224.4
[M+H-H2O]+	463.16578	208.3
[M+HCOO]-	525.16672	236.0
[M+CH3COO]-	539.18237	229.3
[M+Na-2H]-	501.14319	221.1
[M]+	480.16797	225.5
[M]-	480.16907	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17580

221.5

[M+Na]+

503.15774

232.1

[M-H]-

479.16124

229.8

[M+NH4]+

498.20234

227.5

[M+K]+

519.13168

224.4

[M+H-H2O]+

463.16578

208.3

[M+HCOO]-

525.16672

236.0

[M+CH3COO]-

539.18237

229.3

[M+Na-2H]-

501.14319

221.1

[M]+

480.16797

225.5

[M]-

480.16907

225.5

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

Schembl6087450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe