PubChemLite - 2-[(e)-3-[4-(5-hydroxyoxadiazolidin-3-yl)phenyl]-3-oxo-prop-1-enyl]-3-(p-tolyl)quinazolin-4-one (C26H22N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)/C=C/C(=O)C4=CC=C(C=C4)N5CC(ON5)O

InChI

InChI=1S/C26H22N4O4/c1-17-6-10-20(11-7-17)30-24(27-22-5-3-2-4-21(22)26(30)33)15-14-23(31)18-8-12-19(13-9-18)29-16-25(32)34-28-29/h2-15,25,28,32H,16H2,1H3/b15-14+

InChIKey

HOQZDVNPIXEGBY-CCEZHUSRSA-N

Compound name

2-[(E)-3-[4-(5-hydroxyoxadiazolidin-3-yl)phenyl]-3-oxoprop-1-enyl]-3-(4-methylphenyl)quinazolin-4-one

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]+	455.17138	211.7
[M+Na]+	477.15332	218.9
[M-H]-	453.15682	218.6
[M+NH4]+	472.19792	213.9
[M+K]+	493.12726	211.3
[M+H-H2O]+	437.16136	199.0
[M+HCOO]-	499.16230	222.5
[M+CH3COO]-	513.17795	218.0
[M+Na-2H]-	475.13877	209.9
[M]+	454.16355	210.1
[M]-	454.16465	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17138

211.7

[M+Na]+

477.15332

218.9

[M-H]-

453.15682

218.6

[M+NH4]+

472.19792

213.9

[M+K]+

493.12726

211.3

[M+H-H2O]+

437.16136

199.0

[M+HCOO]-

499.16230

222.5

[M+CH3COO]-

513.17795

218.0

[M+Na-2H]-

475.13877

209.9

[M]+

454.16355

210.1

[M]-

454.16465

210.1

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

2-[(e)-3-[4-(5-hydroxyoxadiazolidin-3-yl)phenyl]-3-oxo-prop-1-enyl]-3-(p-tolyl)quinazolin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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