PubChemLite - 1-[2-(diethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-isopropoxy-3-methylbenzoyl)-1,5-dihydro-2h-pyrrol-2-one (C28H36N2O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(\C2=CC(=C(C=C2)OC(C)C)C)/O)/C(=O)C1=O)C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C28H36N2O6/c1-7-29(8-2)13-14-30-25(19-9-11-21(31)23(16-19)35-6)24(27(33)28(30)34)26(32)20-10-12-22(18(5)15-20)36-17(3)4/h9-12,15-17,25,31-32H,7-8,13-14H2,1-6H3/b26-24-

InChIKey

OLYPSRJHKYROHV-LCUIJRPUSA-N

Compound name

(4Z)-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)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]+	497.26460	221.1
[M+Na]+	519.24654	225.2
[M-H]-	495.25004	228.4
[M+NH4]+	514.29114	227.7
[M+K]+	535.22048	222.0
[M+H-H2O]+	479.25458	211.9
[M+HCOO]-	541.25552	236.6
[M+CH3COO]-	555.27117	247.9
[M+Na-2H]-	517.23199	212.0
[M]+	496.25677	226.1
[M]-	496.25787	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26460

221.1

[M+Na]+

519.24654

225.2

[M-H]-

495.25004

228.4

[M+NH4]+

514.29114

227.7

[M+K]+

535.22048

222.0

[M+H-H2O]+

479.25458

211.9

[M+HCOO]-

541.25552

236.6

[M+CH3COO]-

555.27117

247.9

[M+Na-2H]-

517.23199

212.0

[M]+

496.25677

226.1

[M]-

496.25787

226.1

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

1-[2-(diethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(4-isopropoxy-3-methylbenzoyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe