618074-15-0 (C30H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=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/C30H30N2O4/c1-5-17-36-24-14-10-22(11-15-24)27(33)25-26(21-8-12-23(13-9-21)30(2,3)4)32(29(35)28(25)34)19-20-7-6-16-31-18-20/h5-16,18,26,33H,1,17,19H2,2-4H3/b27-25+

InChIKey

DLEUJMVQCQSUMK-IMVLJIQESA-N

Compound name

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-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]+	483.227826	221.1
[M+Na]+	505.209768	226.3
[M-H]-	481.213274	229.8
[M+NH4]+	500.254373	226.4
[M+K]+	521.183708	219.1
[M+H-H2O]+	465.217810	209.9
[M+HCOO]-	527.218751	234.9
[M+CH3COO]-	541.234401	237.4
[M+Na-2H]-	503.195216	216.3
[M]+	482.22000142	221.2
[M]-	482.22109858	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.227826

221.1

[M+Na]+

505.209768

226.3

[M-H]-

481.213274

229.8

[M+NH4]+

500.254373

226.4

[M+K]+

521.183708

219.1

[M+H-H2O]+

465.217810

209.9

[M+HCOO]-

527.218751

234.9

[M+CH3COO]-

541.234401

237.4

[M+Na-2H]-

503.195216

216.3

[M]+

482.22000142

221.2

[M]-

482.22109858

221.2

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

618074-15-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe