PubChemLite - 488731-98-2 (C31H33NO7)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2/C(=C(/C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)\O)/C(=O)C(=O)N2CCCOC)O

InChI

InChI=1S/C31H33NO7/c1-4-38-26-18-22(11-14-25(26)33)28-27(30(35)31(36)32(28)15-8-16-37-3)29(34)24-13-12-23(17-20(24)2)39-19-21-9-6-5-7-10-21/h5-7,9-14,17-18,28,33-34H,4,8,15-16,19H2,1-3H3/b29-27+

InChIKey

SVDAINOTKAMSHN-ORIPQNMZSA-N

Compound name

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)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]+	532.23298	229.4
[M+Na]+	554.21492	233.8
[M-H]-	530.21842	238.3
[M+NH4]+	549.25952	233.4
[M+K]+	570.18886	228.7
[M+H-H2O]+	514.22296	218.3
[M+HCOO]-	576.22390	244.4
[M+CH3COO]-	590.23955	245.7
[M+Na-2H]-	552.20037	221.9
[M]+	531.22515	233.8
[M]-	531.22625	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.23298

229.4

[M+Na]+

554.21492

233.8

[M-H]-

530.21842

238.3

[M+NH4]+

549.25952

233.4

[M+K]+

570.18886

228.7

[M+H-H2O]+

514.22296

218.3

[M+HCOO]-

576.22390

244.4

[M+CH3COO]-

590.23955

245.7

[M+Na-2H]-

552.20037

221.9

[M]+

531.22515

233.8

[M]-

531.22625

233.8

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

488731-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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