PubChemLite - 617695-50-8 (C30H33NO7)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCCC)\O)/C(=O)C(=O)N2CC4=CC=CO4)OC

InChI

InChI=1S/C30H33NO7/c1-4-6-16-38-24-14-11-21(18-25(24)35-3)27-26(28(32)20-9-12-22(13-10-20)36-15-5-2)29(33)30(34)31(27)19-23-8-7-17-37-23/h7-14,17-18,27,32H,4-6,15-16,19H2,1-3H3/b28-26+

InChIKey

XJWJNJINJWHMPX-BYCLXTJYSA-N

Compound name

(4E)-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]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]+	520.23298	226.0
[M+Na]+	542.21492	230.6
[M-H]-	518.21842	237.2
[M+NH4]+	537.25952	231.8
[M+K]+	558.18886	227.2
[M+H-H2O]+	502.22296	216.7
[M+HCOO]-	564.22390	243.1
[M+CH3COO]-	578.23955	243.5
[M+Na-2H]-	540.20037	218.1
[M]+	519.22515	233.1
[M]-	519.22625	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.23298

226.0

[M+Na]+

542.21492

230.6

[M-H]-

518.21842

237.2

[M+NH4]+

537.25952

231.8

[M+K]+

558.18886

227.2

[M+H-H2O]+

502.22296

216.7

[M+HCOO]-

564.22390

243.1

[M+CH3COO]-

578.23955

243.5

[M+Na-2H]-

540.20037

218.1

[M]+

519.22515

233.1

[M]-

519.22625

233.1

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

617695-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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