PubChemLite - Chembl185487 (C24H28N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C=C/C=C/C(=O)OCC)N(C)C)C

InChI

InChI=1S/C24H28N2O4/c1-6-19-16(3)25-24(29)22(26(4)5)21(19)23(28)18-13-10-12-17(15-18)11-8-9-14-20(27)30-7-2/h8-15H,6-7H2,1-5H3,(H,25,29)/b11-8+,14-9+

InChIKey

PJFVBMUDJOZQGK-GBMJPCLJSA-N

Compound name

ethyl (2E,4E)-5-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]penta-2,4-dienoate

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]+	409.21218	199.6
[M+Na]+	431.19412	205.8
[M-H]-	407.19762	204.9
[M+NH4]+	426.23872	208.9
[M+K]+	447.16806	200.8
[M+H-H2O]+	391.20216	190.1
[M+HCOO]-	453.20310	219.0
[M+CH3COO]-	467.21875	230.7
[M+Na-2H]-	429.17957	196.0
[M]+	408.20435	204.1
[M]-	408.20545	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.21218

199.6

[M+Na]+

431.19412

205.8

[M-H]-

407.19762

204.9

[M+NH4]+

426.23872

208.9

[M+K]+

447.16806

200.8

[M+H-H2O]+

391.20216

190.1

[M+HCOO]-

453.20310

219.0

[M+CH3COO]-

467.21875

230.7

[M+Na-2H]-

429.17957

196.0

[M]+

408.20435

204.1

[M]-

408.20545

204.1

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

Chembl185487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe