PubChemLite - Schembl6086860 (C30H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=CC4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)C(C)C)C

InChI

InChI=1S/C30H26N2O5/c1-16(2)25-28(35)31-30(36)32(29(25)37-20-12-17(3)11-18(4)13-20)15-19-9-10-23-24(14-19)27(34)22-8-6-5-7-21(22)26(23)33/h5-14,16H,15H2,1-4H3,(H,31,35,36)

InChIKey

ZISIMRVSYXEKRS-UHFFFAOYSA-N

Compound name

6-(3,5-dimethylphenoxy)-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]+	495.19145	224.6
[M+Na]+	517.17339	234.3
[M-H]-	493.17689	232.7
[M+NH4]+	512.21799	229.8
[M+K]+	533.14733	227.1
[M+H-H2O]+	477.18143	211.5
[M+HCOO]-	539.18237	237.7
[M+CH3COO]-	553.19802	231.8
[M+Na-2H]-	515.15884	222.7
[M]+	494.18362	228.3
[M]-	494.18472	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19145

224.6

[M+Na]+

517.17339

234.3

[M-H]-

493.17689

232.7

[M+NH4]+

512.21799

229.8

[M+K]+

533.14733

227.1

[M+H-H2O]+

477.18143

211.5

[M+HCOO]-

539.18237

237.7

[M+CH3COO]-

553.19802

231.8

[M+Na-2H]-

515.15884

222.7

[M]+

494.18362

228.3

[M]-

494.18472

228.3

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

Schembl6086860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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