PubChemLite - 618072-66-5 (C31H33FN2O7S)

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)OC)C)OC

InChI

InChI=1S/C31H33FN2O7S/c1-6-7-8-9-14-41-22-13-12-19(16-23(22)39-4)25-24(26(35)20-11-10-17(2)21(32)15-20)27(36)29(37)34(25)31-33-18(3)28(42-31)30(38)40-5/h10-13,15-16,25,35H,6-9,14H2,1-5H3/b26-24+

InChIKey

FSHULGVPUOZBBH-SHHOIMCASA-N

Compound name

methyl 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]+	597.20658	242.3
[M+Na]+	619.18852	248.3
[M-H]-	595.19202	251.1
[M+NH4]+	614.23312	246.1
[M+K]+	635.16246	243.2
[M+H-H2O]+	579.19656	233.1
[M+HCOO]-	641.19750	252.0
[M+CH3COO]-	655.21315	257.8
[M+Na-2H]-	617.17397	229.1
[M]+	596.19875	251.2
[M]-	596.19985	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.20658

242.3

[M+Na]+

619.18852

248.3

[M-H]-

595.19202

251.1

[M+NH4]+

614.23312

246.1

[M+K]+

635.16246

243.2

[M+H-H2O]+

579.19656

233.1

[M+HCOO]-

641.19750

252.0

[M+CH3COO]-

655.21315

257.8

[M+Na-2H]-

617.17397

229.1

[M]+

596.19875

251.2

[M]-

596.19985

251.2

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

618072-66-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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