PubChemLite - 618072-62-1 (C29H29FN2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=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

InChI

InChI=1S/C29H29FN2O6S/c1-5-7-14-38-20-12-10-18(11-13-20)23-22(24(33)19-9-8-16(3)21(30)15-19)25(34)27(35)32(23)29-31-17(4)26(39-29)28(36)37-6-2/h8-13,15,23,33H,5-7,14H2,1-4H3/b24-22+

InChIKey

MZBDVVQYFANOHQ-ZNTNEXAZSA-N

Compound name

ethyl 2-[(3E)-2-(4-butoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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]+	553.18031	232.2
[M+Na]+	575.16225	239.0
[M-H]-	551.16575	241.2
[M+NH4]+	570.20685	237.9
[M+K]+	591.13619	233.2
[M+H-H2O]+	535.17029	223.2
[M+HCOO]-	597.17123	242.6
[M+CH3COO]-	611.18688	248.7
[M+Na-2H]-	573.14770	220.0
[M]+	552.17248	238.9
[M]-	552.17358	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.18031

232.2

[M+Na]+

575.16225

239.0

[M-H]-

551.16575

241.2

[M+NH4]+

570.20685

237.9

[M+K]+

591.13619

233.2

[M+H-H2O]+

535.17029

223.2

[M+HCOO]-

597.17123

242.6

[M+CH3COO]-

611.18688

248.7

[M+Na-2H]-

573.14770

220.0

[M]+

552.17248

238.9

[M]-

552.17358

238.9

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

618072-62-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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