PubChemLite - 1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1h-pyrrol-2-one (C27H34N2O6)

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)O)OC)O)OCC(C)C

InChI

InChI=1S/C27H34N2O6/c1-16(2)15-35-21-10-8-19(13-17(21)3)25(31)23-24(18-7-9-20(30)22(14-18)34-6)29(12-11-28(4)5)27(33)26(23)32/h7-10,13-14,16,24,30-31H,11-12,15H2,1-6H3

InChIKey

MSRJQCHRKMHWMB-UHFFFAOYSA-N

Compound name

1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]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]+	483.24898	216.7
[M+Na]+	505.23092	221.3
[M-H]-	481.23442	224.2
[M+NH4]+	500.27552	223.9
[M+K]+	521.20486	218.3
[M+H-H2O]+	465.23896	207.7
[M+HCOO]-	527.23990	232.6
[M+CH3COO]-	541.25555	245.1
[M+Na-2H]-	503.21637	208.1
[M]+	482.24115	221.4
[M]-	482.24225	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.24898

216.7

[M+Na]+

505.23092

221.3

[M-H]-

481.23442

224.2

[M+NH4]+

500.27552

223.9

[M+K]+

521.20486

218.3

[M+H-H2O]+

465.23896

207.7

[M+HCOO]-

527.23990

232.6

[M+CH3COO]-

541.25555

245.1

[M+Na-2H]-

503.21637

208.1

[M]+

482.24115

221.4

[M]-

482.24225

221.4

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

1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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