PubChemLite - Schembl6086212 (C30H24N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H24N2O5/c1-4-20-25(26(33)19-12-16(2)11-17(3)13-19)32(30(37)31-29(20)36)15-18-9-10-23-24(14-18)28(35)22-8-6-5-7-21(22)27(23)34/h5-14H,4,15H2,1-3H3,(H,31,36,37)

InChIKey

VRAWTMGYKIFLCN-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylbenzoyl)-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]+	493.17580	223.3
[M+Na]+	515.15774	233.3
[M-H]-	491.16124	231.5
[M+NH4]+	510.20234	228.5
[M+K]+	531.13168	225.5
[M+H-H2O]+	475.16578	210.3
[M+HCOO]-	537.16672	236.6
[M+CH3COO]-	551.18237	230.6
[M+Na-2H]-	513.14319	221.5
[M]+	492.16797	226.4
[M]-	492.16907	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17580

223.3

[M+Na]+

515.15774

233.3

[M-H]-

491.16124

231.5

[M+NH4]+

510.20234

228.5

[M+K]+

531.13168

225.5

[M+H-H2O]+

475.16578

210.3

[M+HCOO]-

537.16672

236.6

[M+CH3COO]-

551.18237

230.6

[M+Na-2H]-

513.14319

221.5

[M]+

492.16797

226.4

[M]-

492.16907

226.4

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

Schembl6086212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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