PubChemLite - 865593-23-3 (C26H21FN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=NC=C3)C4=CC=C(C=C4)C(=O)OC)O)F

InChI

InChI=1S/C26H21FN2O5/c1-15-3-4-19(13-20(15)27)23(30)21-22(17-5-7-18(8-6-17)26(33)34-2)29(25(32)24(21)31)14-16-9-11-28-12-10-16/h3-13,22,30H,14H2,1-2H3

InChIKey

VFGXFARAPGTDMX-UHFFFAOYSA-N

Compound name

methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate

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]+	461.15074	209.3
[M+Na]+	483.13268	216.4
[M-H]-	459.13618	217.6
[M+NH4]+	478.17728	215.4
[M+K]+	499.10662	210.1
[M+H-H2O]+	443.14072	197.5
[M+HCOO]-	505.14166	224.2
[M+CH3COO]-	519.15731	232.6
[M+Na-2H]-	481.11813	203.1
[M]+	460.14291	208.9
[M]-	460.14401	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15074

209.3

[M+Na]+

483.13268

216.4

[M-H]-

459.13618

217.6

[M+NH4]+

478.17728

215.4

[M+K]+

499.10662

210.1

[M+H-H2O]+

443.14072

197.5

[M+HCOO]-

505.14166

224.2

[M+CH3COO]-

519.15731

232.6

[M+Na-2H]-

481.11813

203.1

[M]+

460.14291

208.9

[M]-

460.14401

208.9

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

865593-23-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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