618074-83-2 (C22H23FN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H23FN2O5/c1-24(2)9-10-25-19(13-5-4-6-15(26)11-13)18(21(28)22(25)29)20(27)14-7-8-17(30-3)16(23)12-14/h4-8,11-12,19,26-27H,9-10H2,1-3H3/b20-18+

InChIKey

IPTIQZBMQLDZSX-CZIZESTLSA-N

Compound name

(4E)-1-[2-(dimethylamino)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]+	415.166376	196.5
[M+Na]+	437.148318	203.2
[M-H]-	413.151824	203.1
[M+NH4]+	432.192923	206.4
[M+K]+	453.122258	198.9
[M+H-H2O]+	397.156360	186.9
[M+HCOO]-	459.157301	213.9
[M+CH3COO]-	473.172951	228.5
[M+Na-2H]-	435.133766	191.0
[M]+	414.15855142	197.2
[M]-	414.15964858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.166376

196.5

[M+Na]+

437.148318

203.2

[M-H]-

413.151824

203.1

[M+NH4]+

432.192923

206.4

[M+K]+

453.122258

198.9

[M+H-H2O]+

397.156360

186.9

[M+HCOO]-

459.157301

213.9

[M+CH3COO]-

473.172951

228.5

[M+Na-2H]-

435.133766

191.0

[M]+

414.15855142

197.2

[M]-

414.15964858

197.2

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

618074-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe