PubChemLite - 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one (C26H31BrN2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H31BrN2O7/c1-6-28(7-2)10-11-29-22(16-12-17(27)24(31)20(14-16)36-5)21(25(32)26(29)33)23(30)15-8-9-18(34-3)19(13-15)35-4/h8-9,12-14,22,30-31H,6-7,10-11H2,1-5H3/b23-21-

InChIKey

VJFWSTXGLWDJTO-LNVKXUELSA-N

Compound name

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]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]+	563.13878	223.1
[M+Na]+	585.12072	230.5
[M-H]-	561.12422	232.5
[M+NH4]+	580.16532	231.1
[M+K]+	601.09466	220.1
[M+H-H2O]+	545.12876	219.2
[M+HCOO]-	607.12970	237.6
[M+CH3COO]-	621.14535	250.2
[M+Na-2H]-	583.10617	216.7
[M]+	562.13095	247.2
[M]-	562.13205	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.13878

223.1

[M+Na]+

585.12072

230.5

[M-H]-

561.12422

232.5

[M+NH4]+

580.16532

231.1

[M+K]+

601.09466

220.1

[M+H-H2O]+

545.12876

219.2

[M+HCOO]-

607.12970

237.6

[M+CH3COO]-

621.14535

250.2

[M+Na-2H]-

583.10617

216.7

[M]+

562.13095

247.2

[M]-

562.13205

247.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe