PubChemLite - 609796-45-4 (C27H26N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC=CC=C4)/O

InChI

InChI=1S/C27H26N2O6S/c1-4-5-15-35-19-13-11-18(12-14-19)22(30)20-21(17-9-7-6-8-10-17)29(25(32)23(20)31)27-28-16(2)24(36-27)26(33)34-3/h6-14,21,30H,4-5,15H2,1-3H3/b22-20+

InChIKey

PBCXLGFXMBHJNY-LSDHQDQOSA-N

Compound name

methyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-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]+	507.15843	221.8
[M+Na]+	529.14037	228.0
[M-H]-	505.14387	231.9
[M+NH4]+	524.18497	228.9
[M+K]+	545.11431	222.9
[M+H-H2O]+	489.14841	213.4
[M+HCOO]-	551.14935	234.1
[M+CH3COO]-	565.16500	237.9
[M+Na-2H]-	527.12582	212.1
[M]+	506.15060	227.8
[M]-	506.15170	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15843

221.8

[M+Na]+

529.14037

228.0

[M-H]-

505.14387

231.9

[M+NH4]+

524.18497

228.9

[M+K]+

545.11431

222.9

[M+H-H2O]+

489.14841

213.4

[M+HCOO]-

551.14935

234.1

[M+CH3COO]-

565.16500

237.9

[M+Na-2H]-

527.12582

212.1

[M]+

506.15060

227.8

[M]-

506.15170

227.8

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

609796-45-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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