PubChemLite - 618074-06-9 (C26H21FN2O4)

Structural Information

Molecular Formula

SMILES

C=CCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)F)/O

InChI

InChI=1S/C26H21FN2O4/c1-2-14-33-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(27)10-6-18)29(26(32)25(22)31)16-17-4-3-13-28-15-17/h2-13,15,23,30H,1,14,16H2/b24-22+

InChIKey

PEZKYVWJLHLNNK-ZNTNEXAZSA-N

Compound name

(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)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]+	445.15581	207.3
[M+Na]+	467.13775	214.0
[M-H]-	443.14125	215.0
[M+NH4]+	462.18235	213.9
[M+K]+	483.11169	206.2
[M+H-H2O]+	427.14579	195.0
[M+HCOO]-	489.14673	223.0
[M+CH3COO]-	503.16238	228.7
[M+Na-2H]-	465.12320	202.5
[M]+	444.14798	205.6
[M]-	444.14908	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.15581

207.3

[M+Na]+

467.13775

214.0

[M-H]-

443.14125

215.0

[M+NH4]+

462.18235

213.9

[M+K]+

483.11169

206.2

[M+H-H2O]+

427.14579

195.0

[M+HCOO]-

489.14673

223.0

[M+CH3COO]-

503.16238

228.7

[M+Na-2H]-

465.12320

202.5

[M]+

444.14798

205.6

[M]-

444.14908

205.6

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

618074-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe