PubChemLite - 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-(3,4-dimethoxybenzoyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one (C24H27BrN2O7)

Structural Information

Molecular Formula

SMILES

CN(C)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/C24H27BrN2O7/c1-26(2)8-9-27-20(14-10-15(25)22(29)18(12-14)34-5)19(23(30)24(27)31)21(28)13-6-7-16(32-3)17(11-13)33-4/h6-7,10-12,20,28-29H,8-9H2,1-5H3/b21-19-

InChIKey

HDDIUOXLXHGPJO-VZCXRCSSSA-N

Compound name

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]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]+	535.10744	214.4
[M+Na]+	557.08938	222.8
[M-H]-	533.09288	224.3
[M+NH4]+	552.13398	223.5
[M+K]+	573.06332	212.7
[M+H-H2O]+	517.09742	210.9
[M+HCOO]-	579.09836	229.7
[M+CH3COO]-	593.11401	244.9
[M+Na-2H]-	555.07483	209.0
[M]+	534.09961	237.9
[M]-	534.10071	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.10744

214.4

[M+Na]+

557.08938

222.8

[M-H]-

533.09288

224.3

[M+NH4]+

552.13398

223.5

[M+K]+

573.06332

212.7

[M+H-H2O]+

517.09742

210.9

[M+HCOO]-

579.09836

229.7

[M+CH3COO]-

593.11401

244.9

[M+Na-2H]-

555.07483

209.0

[M]+

534.09961

237.9

[M]-

534.10071

237.9

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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