PubChemLite - 442551-00-0 (C25H27FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=C(C=C3)F)O)OCC=C

InChI

InChI=1S/C25H27FN2O4/c1-5-14-32-20-11-8-18(15-16(20)2)23(29)21-22(17-6-9-19(26)10-7-17)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,29H,1,12-14H2,2-4H3

InChIKey

UHRYGWCIQNTLGR-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]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]+	439.20278	205.9
[M+Na]+	461.18472	212.2
[M-H]-	437.18822	213.3
[M+NH4]+	456.22932	215.5
[M+K]+	477.15866	206.7
[M+H-H2O]+	421.19276	195.7
[M+HCOO]-	483.19370	223.8
[M+CH3COO]-	497.20935	236.5
[M+Na-2H]-	459.17017	199.1
[M]+	438.19495	207.3
[M]-	438.19605	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.20278

205.9

[M+Na]+

461.18472

212.2

[M-H]-

437.18822

213.3

[M+NH4]+

456.22932

215.5

[M+K]+

477.15866

206.7

[M+H-H2O]+

421.19276

195.7

[M+HCOO]-

483.19370

223.8

[M+CH3COO]-

497.20935

236.5

[M+Na-2H]-

459.17017

199.1

[M]+

438.19495

207.3

[M]-

438.19605

207.3

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

442551-00-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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