PubChemLite - 614748-18-4 (C27H24N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCC=C)\O)/C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C27H24N2O4/c1-3-15-33-22-12-10-21(11-13-22)25(30)23-24(20-8-6-18(2)7-9-20)29(27(32)26(23)31)17-19-5-4-14-28-16-19/h3-14,16,24,30H,1,15,17H2,2H3/b25-23+

InChIKey

UJTLHHGZQRSTDU-WJTDDFOZSA-N

Compound name

(4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-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]+	441.18088	208.4
[M+Na]+	463.16282	214.6
[M-H]-	439.16632	217.2
[M+NH4]+	458.20742	215.2
[M+K]+	479.13676	207.1
[M+H-H2O]+	423.17086	196.9
[M+HCOO]-	485.17180	224.8
[M+CH3COO]-	499.18745	229.0
[M+Na-2H]-	461.14827	203.7
[M]+	440.17305	208.0
[M]-	440.17415	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18088

208.4

[M+Na]+

463.16282

214.6

[M-H]-

439.16632

217.2

[M+NH4]+

458.20742

215.2

[M+K]+

479.13676

207.1

[M+H-H2O]+

423.17086

196.9

[M+HCOO]-

485.17180

224.8

[M+CH3COO]-

499.18745

229.0

[M+Na-2H]-

461.14827

203.7

[M]+

440.17305

208.0

[M]-

440.17415

208.0

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

614748-18-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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