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]+	507.158426	221.8
[M+Na]+	529.140368	228.0
[M-H]-	505.143874	231.9
[M+NH4]+	524.184973	228.9
[M+K]+	545.114308	222.9
[M+H-H2O]+	489.148410	213.4
[M+HCOO]-	551.149351	234.1
[M+CH3COO]-	565.165001	237.9
[M+Na-2H]-	527.125816	212.1
[M]+	506.15060142	227.8
[M]-	506.15169858	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.158426

221.8

[M+Na]+

529.140368

228.0

[M-H]-

505.143874

231.9

[M+NH4]+

524.184973

228.9

[M+K]+

545.114308

222.9

[M+H-H2O]+

489.148410

213.4

[M+HCOO]-

551.149351

234.1

[M+CH3COO]-

565.165001

237.9

[M+Na-2H]-

527.125816

212.1

[M]+

506.15060142

227.8

[M]-

506.15169858

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

Literature stripe

Patent stripe