496797-01-4 (C27H34N2O4)

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)OC

InChI

InChI=1S/C27H34N2O4/c1-17-16-19(10-13-21(17)33-7)24(30)22-23(18-8-11-20(12-9-18)27(2,3)4)29(15-14-28(5)6)26(32)25(22)31/h8-13,16,23,30H,14-15H2,1-7H3

InChIKey

FHGDEPNLXDUOMM-UHFFFAOYSA-N

Compound name

5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)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]+	451.259136	211.4
[M+Na]+	473.241078	216.9
[M-H]-	449.244584	220.2
[M+NH4]+	468.285683	221.0
[M+K]+	489.215018	213.0
[M+H-H2O]+	433.249120	202.8
[M+HCOO]-	495.250061	228.0
[M+CH3COO]-	509.265711	240.3
[M+Na-2H]-	471.226526	205.7
[M]+	450.25131142	214.7
[M]-	450.25240858	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.259136

211.4

[M+Na]+

473.241078

216.9

[M-H]-

449.244584

220.2

[M+NH4]+

468.285683

221.0

[M+K]+

489.215018

213.0

[M+H-H2O]+

433.249120

202.8

[M+HCOO]-

495.250061

228.0

[M+CH3COO]-

509.265711

240.3

[M+Na-2H]-

471.226526

205.7

[M]+

450.25131142

214.7

[M]-

450.25240858

214.7

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

496797-01-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe