PubChemLite - Allyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C29H28N2O7S)

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)C)C4=CC=C(C=C4)O)/O

InChI

InChI=1S/C29H28N2O7S/c1-4-6-16-37-21-13-9-19(10-14-21)24(33)22-23(18-7-11-20(32)12-8-18)31(27(35)25(22)34)29-30-17(3)26(39-29)28(36)38-15-5-2/h5,7-14,23,32-33H,2,4,6,15-16H2,1,3H3/b24-22-

InChIKey

GAKLTVIRCWPINP-GYHWCHFESA-N

Compound name

prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-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]+	549.16902	231.2
[M+Na]+	571.15096	236.5
[M-H]-	547.15446	239.9
[M+NH4]+	566.19556	235.8
[M+K]+	587.12490	230.7
[M+H-H2O]+	531.15900	223.0
[M+HCOO]-	593.15994	241.5
[M+CH3COO]-	607.17559	244.6
[M+Na-2H]-	569.13641	220.3
[M]+	548.16119	237.2
[M]-	548.16229	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.16902

231.2

[M+Na]+

571.15096

236.5

[M-H]-

547.15446

239.9

[M+NH4]+

566.19556

235.8

[M+K]+

587.12490

230.7

[M+H-H2O]+

531.15900

223.0

[M+HCOO]-

593.15994

241.5

[M+CH3COO]-

607.17559

244.6

[M+Na-2H]-

569.13641

220.3

[M]+

548.16119

237.2

[M]-

548.16229

237.2

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

Allyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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