PubChemLite - Methyl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C30H23FN2O6S)

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)OC)C)C4=CC(=CC=C4)OC5=CC=CC=C5)/O)F

InChI

InChI=1S/C30H23FN2O6S/c1-16-12-13-19(15-22(16)31)25(34)23-24(18-8-7-11-21(14-18)39-20-9-5-4-6-10-20)33(28(36)26(23)35)30-32-17(2)27(40-30)29(37)38-3/h4-15,24,34H,1-3H3/b25-23-

InChIKey

RQQSPMONSCHTIJ-BZZOAKBMSA-N

Compound name

methyl 2-[(4Z)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-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]+	559.13338	232.5
[M+Na]+	581.11532	240.0
[M-H]-	557.11882	245.0
[M+NH4]+	576.15992	237.2
[M+K]+	597.08926	234.1
[M+H-H2O]+	541.12336	222.6
[M+HCOO]-	603.12430	243.8
[M+CH3COO]-	617.13995	248.1
[M+Na-2H]-	579.10077	221.7
[M]+	558.12555	236.9
[M]-	558.12665	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.13338

232.5

[M+Na]+

581.11532

240.0

[M-H]-

557.11882

245.0

[M+NH4]+

576.15992

237.2

[M+K]+

597.08926

234.1

[M+H-H2O]+

541.12336

222.6

[M+HCOO]-

603.12430

243.8

[M+CH3COO]-

617.13995

248.1

[M+Na-2H]-

579.10077

221.7

[M]+

558.12555

236.9

[M]-

558.12665

236.9

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

Methyl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-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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