PubChemLite - Allyl 2-[2-(4-tert-butylphenyl)-3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C30H29FN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=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)C(C)(C)C)/O)F

InChI

InChI=1S/C30H29FN2O5S/c1-7-14-38-28(37)26-17(3)32-29(39-26)33-23(18-10-12-20(13-11-18)30(4,5)6)22(25(35)27(33)36)24(34)19-9-8-16(2)21(31)15-19/h7-13,15,23,34H,1,14H2,2-6H3/b24-22-

InChIKey

VUTRWNNANRGFTI-GYHWCHFESA-N

Compound name

prop-2-enyl 2-[(3Z)-2-(4-tert-butylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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]+	549.18538	233.0
[M+Na]+	571.16732	240.3
[M-H]-	547.17082	242.2
[M+NH4]+	566.21192	239.1
[M+K]+	587.14126	233.8
[M+H-H2O]+	531.17536	224.9
[M+HCOO]-	593.17630	241.6
[M+CH3COO]-	607.19195	248.6
[M+Na-2H]-	569.15277	221.6
[M]+	548.17755	237.4
[M]-	548.17865	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.18538

233.0

[M+Na]+

571.16732

240.3

[M-H]-

547.17082

242.2

[M+NH4]+

566.21192

239.1

[M+K]+

587.14126

233.8

[M+H-H2O]+

531.17536

224.9

[M+HCOO]-

593.17630

241.6

[M+CH3COO]-

607.19195

248.6

[M+Na-2H]-

569.15277

221.6

[M]+

548.17755

237.4

[M]-

548.17865

237.4

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

Allyl 2-[2-(4-tert-butylphenyl)-3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-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

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