PubChemLite - 488716-22-9 (C28H29N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCN(C)C)C4=CC=NC=C4)/O

InChI

InChI=1S/C28H29N3O4/c1-19-17-22(35-18-20-7-5-4-6-8-20)9-10-23(19)26(32)24-25(21-11-13-29-14-12-21)31(16-15-30(2)3)28(34)27(24)33/h4-14,17,25,32H,15-16,18H2,1-3H3/b26-24+

InChIKey

JKYAGFDLVZZXOV-SHHOIMCASA-N

Compound name

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)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]+	472.22310	216.2
[M+Na]+	494.20504	220.7
[M-H]-	470.20854	226.2
[M+NH4]+	489.24964	222.0
[M+K]+	510.17898	215.1
[M+H-H2O]+	454.21308	204.1
[M+HCOO]-	516.21402	233.6
[M+CH3COO]-	530.22967	240.7
[M+Na-2H]-	492.19049	211.3
[M]+	471.21527	217.4
[M]-	471.21637	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.22310

216.2

[M+Na]+

494.20504

220.7

[M-H]-

470.20854

226.2

[M+NH4]+

489.24964

222.0

[M+K]+

510.17898

215.1

[M+H-H2O]+

454.21308

204.1

[M+HCOO]-

516.21402

233.6

[M+CH3COO]-

530.22967

240.7

[M+Na-2H]-

492.19049

211.3

[M]+

471.21527

217.4

[M]-

471.21637

217.4

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

488716-22-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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