609796-80-7 (C33H36N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C(C=C4)C(C)(C)C)/O

InChI

InChI=1S/C33H36N2O6S/c1-7-9-19-40-24-16-12-22(13-17-24)27(36)25-26(21-10-14-23(15-11-21)33(4,5)6)35(30(38)28(25)37)32-34-20(3)29(42-32)31(39)41-18-8-2/h8,10-17,26,36H,2,7,9,18-19H2,1,3-6H3/b27-25+

InChIKey

XERIAUFIURQDHM-IMVLJIQESA-N

Compound name

prop-2-enyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-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]+	589.236706	245.4
[M+Na]+	611.218648	250.0
[M-H]-	587.222154	255.0
[M+NH4]+	606.263253	249.4
[M+K]+	627.192588	244.3
[M+H-H2O]+	571.226690	237.3
[M+HCOO]-	633.227631	254.2
[M+CH3COO]-	647.243281	255.3
[M+Na-2H]-	609.204096	234.3
[M]+	588.22888142	252.5
[M]-	588.22997858	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.236706

245.4

[M+Na]+

611.218648

250.0

[M-H]-

587.222154

255.0

[M+NH4]+

606.263253

249.4

[M+K]+

627.192588

244.3

[M+H-H2O]+

571.226690

237.3

[M+HCOO]-

633.227631

254.2

[M+CH3COO]-

647.243281

255.3

[M+Na-2H]-

609.204096

234.3

[M]+

588.22888142

252.5

[M]-

588.22997858

252.5

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

609796-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe