PubChemLite - Cambridge id 6886381 (C24H29N3O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OC)C)O)C(=O)C1=O)C3=CC=NC=C3

InChI

InChI=1S/C24H29N3O4/c1-5-26(6-2)13-14-27-21(17-9-11-25-12-10-17)20(23(29)24(27)30)22(28)19-8-7-18(31-4)15-16(19)3/h7-12,15,21,28H,5-6,13-14H2,1-4H3

InChIKey

KAUUSXGFHZKNNY-UHFFFAOYSA-N

Compound name

1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-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]+	424.22310	204.0
[M+Na]+	446.20504	209.4
[M-H]-	422.20854	211.2
[M+NH4]+	441.24964	212.7
[M+K]+	462.17898	204.9
[M+H-H2O]+	406.21308	193.6
[M+HCOO]-	468.21402	221.8
[M+CH3COO]-	482.22967	233.0
[M+Na-2H]-	444.19049	199.0
[M]+	423.21527	206.8
[M]-	423.21637	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.22310

204.0

[M+Na]+

446.20504

209.4

[M-H]-

422.20854

211.2

[M+NH4]+

441.24964

212.7

[M+K]+

462.17898

204.9

[M+H-H2O]+

406.21308

193.6

[M+HCOO]-

468.21402

221.8

[M+CH3COO]-

482.22967

233.0

[M+Na-2H]-

444.19049

199.0

[M]+

423.21527

206.8

[M]-

423.21637

206.8

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

Cambridge id 6886381

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe