4-[4-(allyloxy)benzoyl]-5-(4-tert-butylphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one (C28H33NO5)

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)N2CCCOC

InChI

InChI=1S/C28H33NO5/c1-6-17-34-22-14-10-20(11-15-22)25(30)23-24(19-8-12-21(13-9-19)28(2,3)4)29(16-7-18-33-5)27(32)26(23)31/h6,8-15,24,30H,1,7,16-18H2,2-5H3/b25-23+

InChIKey

NJVXKYPNVIGPSH-WJTDDFOZSA-N

Compound name

(4E)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)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]+	464.243146	215.1
[M+Na]+	486.225088	220.0
[M-H]-	462.228594	221.8
[M+NH4]+	481.269693	223.2
[M+K]+	502.199028	214.4
[M+H-H2O]+	446.233130	206.1
[M+HCOO]-	508.234071	230.0
[M+CH3COO]-	522.249721	234.9
[M+Na-2H]-	484.210536	209.6
[M]+	463.23532142	218.3
[M]-	463.23641858	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.243146

215.1

[M+Na]+

486.225088

220.0

[M-H]-

462.228594

221.8

[M+NH4]+

481.269693

223.2

[M+K]+

502.199028

214.4

[M+H-H2O]+

446.233130

206.1

[M+HCOO]-

508.234071

230.0

[M+CH3COO]-

522.249721

234.9

[M+Na-2H]-

484.210536

209.6

[M]+

463.23532142

218.3

[M]-

463.23641858

218.3

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

4-[4-(allyloxy)benzoyl]-5-(4-tert-butylphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe