PubChemLite - 618080-60-7 (C30H32N2O7)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)OC)OC)\O)/C(=O)C(=O)N2CC4=CN=CC=C4)OC

InChI

InChI=1S/C30H32N2O7/c1-5-6-14-39-23-12-9-20(15-25(23)38-4)27-26(28(33)21-10-11-22(36-2)24(16-21)37-3)29(34)30(35)32(27)18-19-8-7-13-31-17-19/h7-13,15-17,27,33H,5-6,14,18H2,1-4H3/b28-26+

InChIKey

SBVGVFAXXSHWQG-BYCLXTJYSA-N

Compound name

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)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	229.1
[M+Na]+	555.21017	234.2
[M-H]-	531.21367	238.1
[M+NH4]+	550.25477	232.3
[M+K]+	571.18411	229.7
[M+H-H2O]+	515.21821	216.9
[M+HCOO]-	577.21915	244.5
[M+CH3COO]-	591.23480	247.5
[M+Na-2H]-	553.19562	222.4
[M]+	532.22040	235.3
[M]-	532.22150	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.22823

229.1

[M+Na]+

555.21017

234.2

[M-H]-

531.21367

238.1

[M+NH4]+

550.25477

232.3

[M+K]+

571.18411

229.7

[M+H-H2O]+

515.21821

216.9

[M+HCOO]-

577.21915

244.5

[M+CH3COO]-

591.23480

247.5

[M+Na-2H]-

553.19562

222.4

[M]+

532.22040

235.3

[M]-

532.22150

235.3

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

618080-60-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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