PubChemLite - 4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C27H25FN2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)OC)F)/O)/C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C27H25FN2O4/c1-16(2)18-6-8-19(9-7-18)24-23(25(31)20-10-11-22(34-3)21(28)13-20)26(32)27(33)30(24)15-17-5-4-12-29-14-17/h4-14,16,24,31H,15H2,1-3H3/b25-23-

InChIKey

JIKAYQUQCDQVFY-BZZOAKBMSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

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]+	461.18712	211.8
[M+Na]+	483.16906	218.4
[M-H]-	459.17256	219.8
[M+NH4]+	478.21366	218.1
[M+K]+	499.14300	211.7
[M+H-H2O]+	443.17710	199.9
[M+HCOO]-	505.17804	226.0
[M+CH3COO]-	519.19369	234.4
[M+Na-2H]-	481.15451	204.9
[M]+	460.17929	211.1
[M]-	460.18039	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18712

211.8

[M+Na]+

483.16906

218.4

[M-H]-

459.17256

219.8

[M+NH4]+

478.21366

218.1

[M+K]+

499.14300

211.7

[M+H-H2O]+

443.17710

199.9

[M+HCOO]-

505.17804

226.0

[M+CH3COO]-

519.19369

234.4

[M+Na-2H]-

481.15451

204.9

[M]+

460.17929

211.1

[M]-

460.18039

211.1

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

4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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