PubChemLite - 617698-33-6 (C30H31FN2O7S)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=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/C30H31FN2O7S/c1-6-7-8-13-40-21-12-11-18(15-22(21)38-4)24-23(25(34)19-10-9-16(2)20(31)14-19)26(35)28(36)33(24)30-32-17(3)27(41-30)29(37)39-5/h9-12,14-15,24,34H,6-8,13H2,1-5H3/b25-23+

InChIKey

YPSXKLQPKLDGIC-WJTDDFOZSA-N

Compound name

methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(3-methoxy-4-pentoxyphenyl)-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]+	583.19088	238.2
[M+Na]+	605.17282	244.7
[M-H]-	581.17632	247.3
[M+NH4]+	600.21742	242.7
[M+K]+	621.14676	239.8
[M+H-H2O]+	565.18086	229.2
[M+HCOO]-	627.18180	248.3
[M+CH3COO]-	641.19745	255.1
[M+Na-2H]-	603.15827	225.5
[M]+	582.18305	246.9
[M]-	582.18415	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.19088

238.2

[M+Na]+

605.17282

244.7

[M-H]-

581.17632

247.3

[M+NH4]+

600.21742

242.7

[M+K]+

621.14676

239.8

[M+H-H2O]+

565.18086

229.2

[M+HCOO]-

627.18180

248.3

[M+CH3COO]-

641.19745

255.1

[M+Na-2H]-

603.15827

225.5

[M]+

582.18305

246.9

[M]-

582.18415

246.9

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

617698-33-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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