PubChemLite - 369399-30-4 (C30H32N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC(=C(C(=C4)OC)OC)OC)/O)OC(C)C

InChI

InChI=1S/C30H32N2O7/c1-17(2)39-22-10-9-20(12-18(22)3)27(33)25-26(21-13-23(36-4)29(38-6)24(14-21)37-5)32(30(35)28(25)34)16-19-8-7-11-31-15-19/h7-15,17,26,33H,16H2,1-6H3/b27-25+

InChIKey

BRKAGFMCNCWJPJ-IMVLJIQESA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)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]+	533.22823	228.2
[M+Na]+	555.21017	233.8
[M-H]-	531.21367	237.7
[M+NH4]+	550.25477	231.5
[M+K]+	571.18411	230.1
[M+H-H2O]+	515.21821	216.7
[M+HCOO]-	577.21915	242.6
[M+CH3COO]-	591.23480	249.8
[M+Na-2H]-	553.19562	219.9
[M]+	532.22040	234.3
[M]-	532.22150	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.22823

228.2

[M+Na]+

555.21017

233.8

[M-H]-

531.21367

237.7

[M+NH4]+

550.25477

231.5

[M+K]+

571.18411

230.1

[M+H-H2O]+

515.21821

216.7

[M+HCOO]-

577.21915

242.6

[M+CH3COO]-

591.23480

249.8

[M+Na-2H]-

553.19562

219.9

[M]+

532.22040

234.3

[M]-

532.22150

234.3

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

369399-30-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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