618074-95-6 (C24H27FN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27FN2O5/c1-4-26(5-2)11-12-27-21(15-7-6-8-17(28)13-15)20(23(30)24(27)31)22(29)16-9-10-19(32-3)18(25)14-16/h6-10,13-14,21,28-29H,4-5,11-12H2,1-3H3/b22-20+

InChIKey

YHWUDLQQNZOPOB-LSDHQDQOSA-N

Compound name

(4E)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)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]+	443.197676	205.4
[M+Na]+	465.179618	211.1
[M-H]-	441.183124	211.6
[M+NH4]+	460.224223	214.1
[M+K]+	481.153558	206.5
[M+H-H2O]+	425.187660	195.4
[M+HCOO]-	487.188601	222.1
[M+CH3COO]-	501.204251	234.3
[M+Na-2H]-	463.165066	198.9
[M]+	442.18985142	206.7
[M]-	442.19094858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.197676

205.4

[M+Na]+

465.179618

211.1

[M-H]-

441.183124

211.6

[M+NH4]+

460.224223

214.1

[M+K]+

481.153558

206.5

[M+H-H2O]+

425.187660

195.4

[M+HCOO]-

487.188601

222.1

[M+CH3COO]-

501.204251

234.3

[M+Na-2H]-

463.165066

198.9

[M]+

442.18985142

206.7

[M]-

442.19094858

206.7

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

618074-95-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe