PubChemLite - 609796-51-2 (C27H27N3O6S)

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)OCC)C)C4=CN=CC=C4)/O

InChI

InChI=1S/C27H27N3O6S/c1-4-6-14-36-19-11-9-17(10-12-19)22(31)20-21(18-8-7-13-28-15-18)30(25(33)23(20)32)27-29-16(3)24(37-27)26(34)35-5-2/h7-13,15,21,31H,4-6,14H2,1-3H3/b22-20+

InChIKey

FOZCXYPBVAMDQA-LSDHQDQOSA-N

Compound name

ethyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-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]+	522.16933	224.7
[M+Na]+	544.15127	230.8
[M-H]-	520.15477	233.6
[M+NH4]+	539.19587	229.8
[M+K]+	560.12521	225.5
[M+H-H2O]+	504.15931	215.7
[M+HCOO]-	566.16025	235.7
[M+CH3COO]-	580.17590	240.5
[M+Na-2H]-	542.13672	215.0
[M]+	521.16150	231.1
[M]-	521.16260	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16933

224.7

[M+Na]+

544.15127

230.8

[M-H]-

520.15477

233.6

[M+NH4]+

539.19587

229.8

[M+K]+

560.12521

225.5

[M+H-H2O]+

504.15931

215.7

[M+HCOO]-

566.16025

235.7

[M+CH3COO]-

580.17590

240.5

[M+Na-2H]-

542.13672

215.0

[M]+

521.16150

231.1

[M]-

521.16260

231.1

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

609796-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe