PubChemLite - 1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-2,5-dihydro-1h-pyrrol-2-one (C25H30N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OC)C)O)C(=O)C(=O)N2CCN(C)C

InChI

InChI=1S/C25H30N2O4/c1-6-17-7-9-18(10-8-17)22-21(24(29)25(30)27(22)14-13-26(3)4)23(28)20-12-11-19(31-5)15-16(20)2/h7-12,15,22,28H,6,13-14H2,1-5H3

InChIKey

ULQRWZAEBYBTLW-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]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]+	423.22783	203.8
[M+Na]+	445.20977	209.8
[M-H]-	421.21327	212.5
[M+NH4]+	440.25437	214.2
[M+K]+	461.18371	205.4
[M+H-H2O]+	405.21781	194.5
[M+HCOO]-	467.21875	222.5
[M+CH3COO]-	481.23440	234.6
[M+Na-2H]-	443.19522	197.6
[M]+	422.22000	206.9
[M]-	422.22110	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.22783

203.8

[M+Na]+

445.20977

209.8

[M-H]-

421.21327

212.5

[M+NH4]+

440.25437

214.2

[M+K]+

461.18371

205.4

[M+H-H2O]+

405.21781

194.5

[M+HCOO]-

467.21875

222.5

[M+CH3COO]-

481.23440

234.6

[M+Na-2H]-

443.19522

197.6

[M]+

422.22000

206.9

[M]-

422.22110

206.9

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

1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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