PubChemLite - 618073-35-1 (C32H35FN2O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=C(C=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OCC)C)OC

InChI

InChI=1S/C32H35FN2O7S/c1-6-8-9-10-15-42-23-14-13-20(17-24(23)40-5)26-25(27(36)21-12-11-18(3)22(33)16-21)28(37)30(38)35(26)32-34-19(4)29(43-32)31(39)41-7-2/h11-14,16-17,26,36H,6-10,15H2,1-5H3/b27-25+

InChIKey

AOTTZALVHHUWEH-IMVLJIQESA-N

Compound name

ethyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-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]+	611.22218	246.3
[M+Na]+	633.20412	251.8
[M-H]-	609.20762	254.9
[M+NH4]+	628.24872	249.5
[M+K]+	649.17806	246.6
[M+H-H2O]+	593.21216	236.9
[M+HCOO]-	655.21310	255.7
[M+CH3COO]-	669.22875	260.5
[M+Na-2H]-	631.18957	232.8
[M]+	610.21435	255.6
[M]-	610.21545	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.22218

246.3

[M+Na]+

633.20412

251.8

[M-H]-

609.20762

254.9

[M+NH4]+

628.24872

249.5

[M+K]+

649.17806

246.6

[M+H-H2O]+

593.21216

236.9

[M+HCOO]-

655.21310

255.7

[M+CH3COO]-

669.22875

260.5

[M+Na-2H]-

631.18957

232.8

[M]+

610.21435

255.6

[M]-

610.21545

255.6

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

618073-35-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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