PubChemLite - 488840-79-5 (C31H33BrN2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(/C(=C(/C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)\O)/C(=O)C1=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C31H33BrN2O4/c1-4-33(5-2)17-18-34-28(23-11-13-24(32)14-12-23)27(30(36)31(34)37)29(35)26-16-15-25(19-21(26)3)38-20-22-9-7-6-8-10-22/h6-16,19,28,35H,4-5,17-18,20H2,1-3H3/b29-27+

InChIKey

VVQKUKUPJKCYDM-ORIPQNMZSA-N

Compound name

(4E)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)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]+	577.16963	236.0
[M+Na]+	599.15157	242.0
[M-H]-	575.15507	248.6
[M+NH4]+	594.19617	243.3
[M+K]+	615.12551	229.4
[M+H-H2O]+	559.15961	231.0
[M+HCOO]-	621.16055	251.1
[M+CH3COO]-	635.17620	253.1
[M+Na-2H]-	597.13702	229.7
[M]+	576.16180	256.2
[M]-	576.16290	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.16963

236.0

[M+Na]+

599.15157

242.0

[M-H]-

575.15507

248.6

[M+NH4]+

594.19617

243.3

[M+K]+

615.12551

229.4

[M+H-H2O]+

559.15961

231.0

[M+HCOO]-

621.16055

251.1

[M+CH3COO]-

635.17620

253.1

[M+Na-2H]-

597.13702

229.7

[M]+

576.16180

256.2

[M]-

576.16290

256.2

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

488840-79-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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