PubChemLite - 489416-77-5 (C28H26ClNO5)

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=C(C=C4)Cl)/O

InChI

InChI=1S/C28H26ClNO5/c1-18-16-22(35-17-19-6-4-3-5-7-19)12-13-23(18)26(31)24-25(20-8-10-21(29)11-9-20)30(14-15-34-2)28(33)27(24)32/h3-13,16,25,31H,14-15,17H2,1-2H3/b26-24+

InChIKey

LFCLULPTFCUJDX-SHHOIMCASA-N

Compound name

(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)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]+	492.15724	219.1
[M+Na]+	514.13918	226.1
[M-H]-	490.14268	229.3
[M+NH4]+	509.18378	226.5
[M+K]+	530.11312	218.8
[M+H-H2O]+	474.14722	208.8
[M+HCOO]-	536.14816	232.0
[M+CH3COO]-	550.16381	236.7
[M+Na-2H]-	512.12463	213.0
[M]+	491.14941	223.6
[M]-	491.15051	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15724

219.1

[M+Na]+

514.13918

226.1

[M-H]-

490.14268

229.3

[M+NH4]+

509.18378

226.5

[M+K]+

530.11312

218.8

[M+H-H2O]+

474.14722

208.8

[M+HCOO]-

536.14816

232.0

[M+CH3COO]-

550.16381

236.7

[M+Na-2H]-

512.12463

213.0

[M]+

491.14941

223.6

[M]-

491.15051

223.6

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

489416-77-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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