370576-65-1 (C25H22N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=C(C=C4)O)OC)/O

InChI

InChI=1S/C25H22N2O6/c1-32-18-8-5-16(6-9-18)23(29)21-22(17-7-10-19(28)20(12-17)33-2)27(25(31)24(21)30)14-15-4-3-11-26-13-15/h3-13,22,28-29H,14H2,1-2H3/b23-21+

InChIKey

PLELJHUFMONTLN-XTQSDGFTSA-N

Compound name

(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)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]+	447.155076	205.6
[M+Na]+	469.137018	212.2
[M-H]-	445.140524	214.0
[M+NH4]+	464.181623	211.6
[M+K]+	485.110958	206.8
[M+H-H2O]+	429.145060	194.7
[M+HCOO]-	491.146001	221.3
[M+CH3COO]-	505.161651	227.7
[M+Na-2H]-	467.122466	201.4
[M]+	446.14725142	206.8
[M]-	446.14834858	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.155076

205.6

[M+Na]+

469.137018

212.2

[M-H]-

445.140524

214.0

[M+NH4]+

464.181623

211.6

[M+K]+

485.110958

206.8

[M+H-H2O]+

429.145060

194.7

[M+HCOO]-

491.146001

221.3

[M+CH3COO]-

505.161651

227.7

[M+Na-2H]-

467.122466

201.4

[M]+

446.14725142

206.8

[M]-

446.14834858

206.8

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

370576-65-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe