PubChemLite - 487020-78-0 (C34H31NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCOC)C4=CC(=CC=C4)OC5=CC=CC=C5)/O

InChI

InChI=1S/C34H31NO6/c1-23-20-27(40-22-24-10-5-3-6-11-24)16-17-29(23)32(36)30-31(35(18-19-39-2)34(38)33(30)37)25-12-9-15-28(21-25)41-26-13-7-4-8-14-26/h3-17,20-21,31,36H,18-19,22H2,1-2H3/b32-30+

InChIKey

DWJDUUBPIUACRA-NHQGMKOOSA-N

Compound name

(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-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]+	550.22243	235.6
[M+Na]+	572.20437	239.3
[M-H]-	548.20787	248.1
[M+NH4]+	567.24897	238.3
[M+K]+	588.17831	233.3
[M+H-H2O]+	532.21241	222.3
[M+HCOO]-	594.21335	251.6
[M+CH3COO]-	608.22900	249.0
[M+Na-2H]-	570.18982	229.0
[M]+	549.21460	237.6
[M]-	549.21570	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.22243

235.6

[M+Na]+

572.20437

239.3

[M-H]-

548.20787

248.1

[M+NH4]+

567.24897

238.3

[M+K]+

588.17831

233.3

[M+H-H2O]+

532.21241

222.3

[M+HCOO]-

594.21335

251.6

[M+CH3COO]-

608.22900

249.0

[M+Na-2H]-

570.18982

229.0

[M]+

549.21460

237.6

[M]-

549.21570

237.6

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

487020-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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