PubChemLite - 618075-81-3 (C27H25FN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=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/C27H25FN2O7S/c1-6-37-18-10-9-15(12-19(18)35-4)21-20(22(31)16-8-7-13(2)17(28)11-16)23(32)25(33)30(21)27-29-14(3)24(38-27)26(34)36-5/h7-12,21,31H,6H2,1-5H3/b22-20+

InChIKey

GOACIOGLDHPDAM-LSDHQDQOSA-N

Compound name

methyl 2-[(3E)-2-(4-ethoxy-3-methoxyphenyl)-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]+	541.14394	225.9
[M+Na]+	563.12588	233.9
[M-H]-	539.12938	235.6
[M+NH4]+	558.17048	232.1
[M+K]+	579.09982	229.4
[M+H-H2O]+	523.13392	217.4
[M+HCOO]-	585.13486	237.1
[M+CH3COO]-	599.15051	246.8
[M+Na-2H]-	561.11133	214.5
[M]+	540.13611	233.7
[M]-	540.13721	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.14394

225.9

[M+Na]+

563.12588

233.9

[M-H]-

539.12938

235.6

[M+NH4]+

558.17048

232.1

[M+K]+

579.09982

229.4

[M+H-H2O]+

523.13392

217.4

[M+HCOO]-

585.13486

237.1

[M+CH3COO]-

599.15051

246.8

[M+Na-2H]-

561.11133

214.5

[M]+

540.13611

233.7

[M]-

540.13721

233.7

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

618075-81-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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