609797-18-4 (C23H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCOC)C3=CN=CC=C3)/O)OC(C)C

InChI

InChI=1S/C23H26N2O5/c1-14(2)30-18-8-7-16(12-15(18)3)21(26)19-20(17-6-5-9-24-13-17)25(10-11-29-4)23(28)22(19)27/h5-9,12-14,20,26H,10-11H2,1-4H3/b21-19+

InChIKey

IWCWRMQMOUYACH-XUTLUUPISA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-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]+	411.191446	198.2
[M+Na]+	433.173388	204.4
[M-H]-	409.176894	204.4
[M+NH4]+	428.217993	207.1
[M+K]+	449.147328	200.1
[M+H-H2O]+	393.181430	188.6
[M+HCOO]-	455.182371	214.0
[M+CH3COO]-	469.198021	224.8
[M+Na-2H]-	431.158836	192.9
[M]+	410.18362142	201.0
[M]-	410.18471858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.191446

198.2

[M+Na]+

433.173388

204.4

[M-H]-

409.176894

204.4

[M+NH4]+

428.217993

207.1

[M+K]+

449.147328

200.1

[M+H-H2O]+

393.181430

188.6

[M+HCOO]-

455.182371

214.0

[M+CH3COO]-

469.198021

224.8

[M+Na-2H]-

431.158836

192.9

[M]+

410.18362142

201.0

[M]-

410.18471858

201.0

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

609797-18-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe