PubChemLite - 618081-01-9 (C30H31NO7)

Structural Information

Molecular Formula

SMILES

COCCCN1C(/C(=C(/C2=CC(=C(C=C2)OC)OC)\O)/C(=O)C1=O)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C30H31NO7/c1-35-17-7-16-31-27(21-10-13-23(14-11-21)38-19-20-8-5-4-6-9-20)26(29(33)30(31)34)28(32)22-12-15-24(36-2)25(18-22)37-3/h4-6,8-15,18,27,32H,7,16-17,19H2,1-3H3/b28-26+

InChIKey

WMBZWSPLKIAIKL-BYCLXTJYSA-N

Compound name

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)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]+	518.21728	225.2
[M+Na]+	540.19922	229.6
[M-H]-	516.20272	235.1
[M+NH4]+	535.24382	230.1
[M+K]+	556.17316	225.2
[M+H-H2O]+	500.20726	213.6
[M+HCOO]-	562.20820	242.0
[M+CH3COO]-	576.22385	243.5
[M+Na-2H]-	538.18467	219.1
[M]+	517.20945	230.5
[M]-	517.21055	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.21728

225.2

[M+Na]+

540.19922

229.6

[M-H]-

516.20272

235.1

[M+NH4]+

535.24382

230.1

[M+K]+

556.17316

225.2

[M+H-H2O]+

500.20726

213.6

[M+HCOO]-

562.20820

242.0

[M+CH3COO]-

576.22385

243.5

[M+Na-2H]-

538.18467

219.1

[M]+

517.20945

230.5

[M]-

517.21055

230.5

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

618081-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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