PubChemLite - 1-[2-(diethylamino)ethyl]-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2h-pyrrol-2-one (C25H29FN2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(\C2=CC(=C(C=C2)OC)F)/O)/C(=O)C1=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C25H29FN2O5/c1-5-27(6-2)13-14-28-22(16-7-10-18(32-3)11-8-16)21(24(30)25(28)31)23(29)17-9-12-20(33-4)19(26)15-17/h7-12,15,22,29H,5-6,13-14H2,1-4H3/b23-21-

InChIKey

AGDOBUYGWXQRNV-LNVKXUELSA-N

Compound name

(4Z)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)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]+	457.21333	209.6
[M+Na]+	479.19527	215.3
[M-H]-	455.19877	216.9
[M+NH4]+	474.23987	218.5
[M+K]+	495.16921	211.3
[M+H-H2O]+	439.20331	199.1
[M+HCOO]-	501.20425	227.5
[M+CH3COO]-	515.21990	239.4
[M+Na-2H]-	477.18072	203.1
[M]+	456.20550	213.1
[M]-	456.20660	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.21333

209.6

[M+Na]+

479.19527

215.3

[M-H]-

455.19877

216.9

[M+NH4]+

474.23987

218.5

[M+K]+

495.16921

211.3

[M+H-H2O]+

439.20331

199.1

[M+HCOO]-

501.20425

227.5

[M+CH3COO]-

515.21990

239.4

[M+Na-2H]-

477.18072

203.1

[M]+

456.20550

213.1

[M]-

456.20660

213.1

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

1-[2-(diethylamino)ethyl]-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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