PubChemLite - Sbc-115076 (C31H33N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=NC=C4)/O)OCC5=CC=CC=C5

InChI

InChI=1S/C31H33N3O5/c1-22-20-25(8-9-26(22)39-21-23-6-3-2-4-7-23)29(35)27-28(24-10-12-32-13-11-24)34(31(37)30(27)36)15-5-14-33-16-18-38-19-17-33/h2-4,6-13,20,28,35H,5,14-19,21H2,1H3/b29-27+

InChIKey

VVYIXKBHQQSREP-ORIPQNMZSA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-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]+	528.24928	230.4
[M+Na]+	550.23122	232.3
[M-H]-	526.23472	239.9
[M+NH4]+	545.27582	229.7
[M+K]+	566.20516	226.4
[M+H-H2O]+	510.23926	216.3
[M+HCOO]-	572.24020	239.7
[M+CH3COO]-	586.25585	234.5
[M+Na-2H]-	548.21667	223.3
[M]+	527.24145	227.2
[M]-	527.24255	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.24928

230.4

[M+Na]+

550.23122

232.3

[M-H]-

526.23472

239.9

[M+NH4]+

545.27582

229.7

[M+K]+

566.20516

226.4

[M+H-H2O]+

510.23926

216.3

[M+HCOO]-

572.24020

239.7

[M+CH3COO]-

586.25585

234.5

[M+Na-2H]-

548.21667

223.3

[M]+

527.24145

227.2

[M]-

527.24255

227.2

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

Sbc-115076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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