PubChemLite - 608493-07-8 (C29H36N2O4)

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)C(C)(C)C)O)OCC=C

InChI

InChI=1S/C29H36N2O4/c1-8-17-35-23-14-11-21(18-19(23)2)26(32)24-25(20-9-12-22(13-10-20)29(3,4)5)31(16-15-30(6)7)28(34)27(24)33/h8-14,18,25,32H,1,15-17H2,2-7H3

InChIKey

UHOKRQPJOOHPAT-UHFFFAOYSA-N

Compound name

5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-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]+	477.27480	219.0
[M+Na]+	499.25674	223.9
[M-H]-	475.26024	227.4
[M+NH4]+	494.30134	227.4
[M+K]+	515.23068	218.9
[M+H-H2O]+	459.26478	210.1
[M+HCOO]-	521.26572	235.0
[M+CH3COO]-	535.28137	245.4
[M+Na-2H]-	497.24219	212.3
[M]+	476.26697	222.3
[M]-	476.26807	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.27480

219.0

[M+Na]+

499.25674

223.9

[M-H]-

475.26024

227.4

[M+NH4]+

494.30134

227.4

[M+K]+

515.23068

218.9

[M+H-H2O]+

459.26478

210.1

[M+HCOO]-

521.26572

235.0

[M+CH3COO]-

535.28137

245.4

[M+Na-2H]-

497.24219

212.3

[M]+

476.26697

222.3

[M]-

476.26807

222.3

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

608493-07-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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