459794-01-5 (C27H34N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCCN(C)C)C3=CC=CC=C3)/O)OCC(C)C

InChI

InChI=1S/C27H34N2O4/c1-18(2)17-33-22-13-12-21(16-19(22)3)25(30)23-24(20-10-7-6-8-11-20)29(27(32)26(23)31)15-9-14-28(4)5/h6-8,10-13,16,18,24,30H,9,14-15,17H2,1-5H3/b25-23+

InChIKey

SUZPVNMPPWKSSN-WJTDDFOZSA-N

Compound name

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-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	212.5
[M+Na]+	473.241078	216.3
[M-H]-	449.244584	220.5
[M+NH4]+	468.285683	221.4
[M+K]+	489.215018	212.1
[M+H-H2O]+	433.249120	202.8
[M+HCOO]-	495.250061	229.6
[M+CH3COO]-	509.265711	240.0
[M+Na-2H]-	471.226526	204.8
[M]+	450.25131142	215.2
[M]-	450.25240858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.259136

212.5

[M+Na]+

473.241078

216.3

[M-H]-

449.244584

220.5

[M+NH4]+

468.285683

221.4

[M+K]+

489.215018

212.1

[M+H-H2O]+

433.249120

202.8

[M+HCOO]-

495.250061

229.6

[M+CH3COO]-

509.265711

240.0

[M+Na-2H]-

471.226526

204.8

[M]+

450.25131142

215.2

[M]-

450.25240858

215.2

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

459794-01-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe