PubChemLite - 488840-67-1 (C31H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CC4=CN=CC=C4)C5=CC=C(C=C5)O)/O

InChI

InChI=1S/C31H26N2O5/c1-20-16-25(38-19-21-6-3-2-4-7-21)13-14-26(20)29(35)27-28(23-9-11-24(34)12-10-23)33(31(37)30(27)36)18-22-8-5-15-32-17-22/h2-17,28,34-35H,18-19H2,1H3/b29-27+

InChIKey

WQTXMWUKACKIRG-ORIPQNMZSA-N

Compound name

(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)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]+	507.19145	224.0
[M+Na]+	529.17339	229.0
[M-H]-	505.17689	234.7
[M+NH4]+	524.21799	226.7
[M+K]+	545.14733	221.6
[M+H-H2O]+	489.18143	211.2
[M+HCOO]-	551.18237	238.3
[M+CH3COO]-	565.19802	230.1
[M+Na-2H]-	527.15884	218.6
[M]+	506.18362	222.7
[M]-	506.18472	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.19145

224.0

[M+Na]+

529.17339

229.0

[M-H]-

505.17689

234.7

[M+NH4]+

524.21799

226.7

[M+K]+

545.14733

221.6

[M+H-H2O]+

489.18143

211.2

[M+HCOO]-

551.18237

238.3

[M+CH3COO]-

565.19802

230.1

[M+Na-2H]-

527.15884

218.6

[M]+

506.18362

222.7

[M]-

506.18472

222.7

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

488840-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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