PubChemLite - 3-hydroxy-4-(4-isopropoxy-2-methylbenzoyl)-5-(3-pyridinyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C26H25N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC(C)C)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CN=CC=C4)/O

InChI

InChI=1S/C26H25N3O4/c1-16(2)33-20-8-9-21(17(3)12-20)24(30)22-23(19-7-5-11-28-14-19)29(26(32)25(22)31)15-18-6-4-10-27-13-18/h4-14,16,23,30H,15H2,1-3H3/b24-22-

InChIKey

YJPYTHLOLBTEHK-GYHWCHFESA-N

Compound name

(4Z)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-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]+	444.19178	208.3
[M+Na]+	466.17372	214.3
[M-H]-	442.17722	216.1
[M+NH4]+	461.21832	213.6
[M+K]+	482.14766	207.9
[M+H-H2O]+	426.18176	196.4
[M+HCOO]-	488.18270	222.5
[M+CH3COO]-	502.19835	230.3
[M+Na-2H]-	464.15917	203.2
[M]+	443.18395	208.2
[M]-	443.18505	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19178

208.3

[M+Na]+

466.17372

214.3

[M-H]-

442.17722

216.1

[M+NH4]+

461.21832

213.6

[M+K]+

482.14766

207.9

[M+H-H2O]+

426.18176

196.4

[M+HCOO]-

488.18270

222.5

[M+CH3COO]-

502.19835

230.3

[M+Na-2H]-

464.15917

203.2

[M]+

443.18395

208.2

[M]-

443.18505

208.2

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

3-hydroxy-4-(4-isopropoxy-2-methylbenzoyl)-5-(3-pyridinyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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