PubChemLite - 617696-12-5 (C33H34N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC(=CC=C4)OC5=CC=CC=C5)/O)OCC=C

InChI

InChI=1S/C33H34N2O6/c1-3-18-40-28-13-12-25(21-23(28)2)31(36)29-30(24-8-7-11-27(22-24)41-26-9-5-4-6-10-26)35(33(38)32(29)37)15-14-34-16-19-39-20-17-34/h3-13,21-22,30,36H,1,14-20H2,2H3/b31-29+

InChIKey

IPBFNAKUONEROE-OWWNRXNESA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)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]+	555.24898	236.9
[M+Na]+	577.23092	238.8
[M-H]-	553.23442	247.8
[M+NH4]+	572.27552	236.6
[M+K]+	593.20486	233.3
[M+H-H2O]+	537.23896	223.5
[M+HCOO]-	599.23990	247.2
[M+CH3COO]-	613.25555	250.1
[M+Na-2H]-	575.21637	228.5
[M]+	554.24115	235.1
[M]-	554.24225	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.24898

236.9

[M+Na]+

577.23092

238.8

[M-H]-

553.23442

247.8

[M+NH4]+

572.27552

236.6

[M+K]+

593.20486

233.3

[M+H-H2O]+

537.23896

223.5

[M+HCOO]-

599.23990

247.2

[M+CH3COO]-

613.25555

250.1

[M+Na-2H]-

575.21637

228.5

[M]+

554.24115

235.1

[M]-

554.24225

235.1

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

617696-12-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe