PubChemLite - 617695-79-1 (C30H33NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H33NO6/c1-3-5-17-35-23-13-9-21(10-14-23)27-26(29(33)30(34)31(27)20-25-8-7-19-37-25)28(32)22-11-15-24(16-12-22)36-18-6-4-2/h7-16,19,27,32H,3-6,17-18,20H2,1-2H3/b28-26+

InChIKey

LNIXPAOXOHOLKR-BYCLXTJYSA-N

Compound name

(4E)-5-(4-butoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-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]+	504.23805	224.0
[M+Na]+	526.21999	228.1
[M-H]-	502.22349	234.7
[M+NH4]+	521.26459	230.2
[M+K]+	542.19393	223.7
[M+H-H2O]+	486.22803	214.4
[M+HCOO]-	548.22897	240.9
[M+CH3COO]-	562.24462	239.9
[M+Na-2H]-	524.20544	216.3
[M]+	503.23022	229.2
[M]-	503.23132	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.23805

224.0

[M+Na]+

526.21999

228.1

[M-H]-

502.22349

234.7

[M+NH4]+

521.26459

230.2

[M+K]+

542.19393

223.7

[M+H-H2O]+

486.22803

214.4

[M+HCOO]-

548.22897

240.9

[M+CH3COO]-

562.24462

239.9

[M+Na-2H]-

524.20544

216.3

[M]+

503.23022

229.2

[M]-

503.23132

229.2

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

617695-79-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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