PubChemLite - 617695-75-7 (C33H31NO6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)/O

InChI

InChI=1S/C33H31NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-18,20,30,35H,2-3,19,21-22H2,1H3/b31-29+

InChIKey

YNZPZSLIJWSDSO-OWWNRXNESA-N

Compound name

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-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]+	538.22243	230.9
[M+Na]+	560.20437	234.6
[M-H]-	536.20787	244.7
[M+NH4]+	555.24897	234.9
[M+K]+	576.17831	229.8
[M+H-H2O]+	520.21241	220.1
[M+HCOO]-	582.21335	247.8
[M+CH3COO]-	596.22900	244.8
[M+Na-2H]-	558.18982	223.4
[M]+	537.21460	234.2
[M]-	537.21570	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.22243

230.9

[M+Na]+

560.20437

234.6

[M-H]-

536.20787

244.7

[M+NH4]+

555.24897

234.9

[M+K]+

576.17831

229.8

[M+H-H2O]+

520.21241

220.1

[M+HCOO]-

582.21335

247.8

[M+CH3COO]-

596.22900

244.8

[M+Na-2H]-

558.18982

223.4

[M]+

537.21460

234.2

[M]-

537.21570

234.2

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

617695-75-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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