PubChemLite - 4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C25H21FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)OC)/O)F

InChI

InChI=1S/C25H21FN2O4/c1-15-5-6-18(12-20(15)26)23(29)21-22(17-7-9-19(32-2)10-8-17)28(25(31)24(21)30)14-16-4-3-11-27-13-16/h3-13,22,29H,14H2,1-2H3/b23-21-

InChIKey

CNRLIJSBINPMMK-LNVKXUELSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-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]+	433.15581	204.0
[M+Na]+	455.13775	211.9
[M-H]-	431.14125	212.3
[M+NH4]+	450.18235	211.5
[M+K]+	471.11169	204.9
[M+H-H2O]+	415.14579	192.1
[M+HCOO]-	477.14673	219.9
[M+CH3COO]-	491.16238	227.7
[M+Na-2H]-	453.12320	199.1
[M]+	432.14798	203.2
[M]-	432.14908	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.15581

204.0

[M+Na]+

455.13775

211.9

[M-H]-

431.14125

212.3

[M+NH4]+

450.18235

211.5

[M+K]+

471.11169

204.9

[M+H-H2O]+

415.14579

192.1

[M+HCOO]-

477.14673

219.9

[M+CH3COO]-

491.16238

227.7

[M+Na-2H]-

453.12320

199.1

[M]+

432.14798

203.2

[M]-

432.14908

203.2

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-methylbenzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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