PubChemLite - Schembl6086881 (C29H24N2O4S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)CC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)SC5=CC(=CC(=C5)C)C

InChI

InChI=1S/C29H24N2O4S/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

CRYYXOIKEQZVOK-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenyl)sulfanyl-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]+	497.15298	223.3
[M+Na]+	519.13492	234.1
[M-H]-	495.13842	231.2
[M+NH4]+	514.17952	229.5
[M+K]+	535.10886	224.9
[M+H-H2O]+	479.14296	211.5
[M+HCOO]-	541.14390	233.3
[M+CH3COO]-	555.15955	230.7
[M+Na-2H]-	517.12037	221.7
[M]+	496.14515	228.5
[M]-	496.14625	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.15298

223.3

[M+Na]+

519.13492

234.1

[M-H]-

495.13842

231.2

[M+NH4]+

514.17952

229.5

[M+K]+

535.10886

224.9

[M+H-H2O]+

479.14296

211.5

[M+HCOO]-

541.14390

233.3

[M+CH3COO]-

555.15955

230.7

[M+Na-2H]-

517.12037

221.7

[M]+

496.14515

228.5

[M]-

496.14625

228.5

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

Schembl6086881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe