PubChemLite - 1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one (C26H31FN2O5)

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)OCC

InChI

InChI=1S/C26H31FN2O5/c1-5-28(6-2)14-15-29-23(17-8-11-19(12-9-17)34-7-3)22(25(31)26(29)32)24(30)18-10-13-21(33-4)20(27)16-18/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22-

InChIKey

GQVVELUDEGIZJZ-GYHWCHFESA-N

Compound name

(4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]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]+	471.22898	214.1
[M+Na]+	493.21092	219.3
[M-H]-	469.21442	221.2
[M+NH4]+	488.25552	222.3
[M+K]+	509.18486	215.1
[M+H-H2O]+	453.21896	203.4
[M+HCOO]-	515.21990	231.6
[M+CH3COO]-	529.23555	242.2
[M+Na-2H]-	491.19637	207.0
[M]+	470.22115	217.9
[M]-	470.22225	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22898

214.1

[M+Na]+

493.21092

219.3

[M-H]-

469.21442

221.2

[M+NH4]+

488.25552

222.3

[M+K]+

509.18486

215.1

[M+H-H2O]+

453.21896

203.4

[M+HCOO]-

515.21990

231.6

[M+CH3COO]-

529.23555

242.2

[M+Na-2H]-

491.19637

207.0

[M]+

470.22115

217.9

[M]-

470.22225

217.9

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]-5-(4-ethoxyphenyl)-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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