PubChemLite - 617697-38-8 (C29H27FN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C2=O)C4=CC(=C(C=C4)OCC=C)OC)C

InChI

InChI=1S/C29H27FN2O7S/c1-6-12-39-20-11-10-17(14-21(20)37-5)23-22(24(33)18-9-8-15(3)19(30)13-18)25(34)27(35)32(23)29-31-16(4)26(40-29)28(36)38-7-2/h6,8-11,13-14,23,33H,1,7,12H2,2-5H3/b24-22+

InChIKey

MQHMVQWAEIVMMN-ZNTNEXAZSA-N

Compound name

ethyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-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]+	567.15958	233.5
[M+Na]+	589.14152	240.8
[M-H]-	565.14502	242.8
[M+NH4]+	584.18612	238.5
[M+K]+	605.11546	235.4
[M+H-H2O]+	549.14956	224.8
[M+HCOO]-	611.15050	244.2
[M+CH3COO]-	625.16615	251.8
[M+Na-2H]-	587.12697	221.2
[M]+	566.15175	241.2
[M]-	566.15285	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.15958

233.5

[M+Na]+

589.14152

240.8

[M-H]-

565.14502

242.8

[M+NH4]+

584.18612

238.5

[M+K]+

605.11546

235.4

[M+H-H2O]+

549.14956

224.8

[M+HCOO]-

611.15050

244.2

[M+CH3COO]-

625.16615

251.8

[M+Na-2H]-

587.12697

221.2

[M]+

566.15175

241.2

[M]-

566.15285

241.2

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

617697-38-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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