PubChemLite - 618071-72-0 (C33H38N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCCCC)\O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OCC)C

InChI

InChI=1S/C33H38N2O7S/c1-5-8-10-20-42-24-15-11-22(12-16-24)27-26(28(36)23-13-17-25(18-14-23)41-19-9-6-2)29(37)31(38)35(27)33-34-21(4)30(43-33)32(39)40-7-3/h11-18,27,36H,5-10,19-20H2,1-4H3/b28-26+

InChIKey

FAWNGTVCECMVHV-BYCLXTJYSA-N

Compound name

ethyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	607.24728	247.9
[M+Na]+	629.22922	251.5
[M-H]-	605.23272	257.1
[M+NH4]+	624.27382	250.9
[M+K]+	645.20316	246.4
[M+H-H2O]+	589.23726	238.7
[M+HCOO]-	651.23820	258.2
[M+CH3COO]-	665.25385	258.0
[M+Na-2H]-	627.21467	235.6
[M]+	606.23945	257.5
[M]-	606.24055	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.24728

247.9

[M+Na]+

629.22922

251.5

[M-H]-

605.23272

257.1

[M+NH4]+

624.27382

250.9

[M+K]+

645.20316

246.4

[M+H-H2O]+

589.23726

238.7

[M+HCOO]-

651.23820

258.2

[M+CH3COO]-

665.25385

258.0

[M+Na-2H]-

627.21467

235.6

[M]+

606.23945

257.5

[M]-

606.24055

257.5

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

618071-72-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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