PubChemLite - 497243-43-3 (C33H30N2O6)

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)OC)OC)/O

InChI

InChI=1S/C33H30N2O6/c1-21-16-25(41-20-22-8-5-4-6-9-22)12-13-26(21)31(36)29-30(24-11-14-27(39-2)28(17-24)40-3)35(33(38)32(29)37)19-23-10-7-15-34-18-23/h4-18,30,36H,19-20H2,1-3H3/b31-29+

InChIKey

QZXUHFGCEVPDLP-OWWNRXNESA-N

Compound name

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-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]+	551.21768	235.4
[M+Na]+	573.19962	240.3
[M-H]-	549.20312	247.3
[M+NH4]+	568.24422	237.0
[M+K]+	589.17356	234.3
[M+H-H2O]+	533.20766	221.7
[M+HCOO]-	595.20860	250.4
[M+CH3COO]-	609.22425	250.1
[M+Na-2H]-	571.18507	228.8
[M]+	550.20985	238.1
[M]-	550.21095	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21768

235.4

[M+Na]+

573.19962

240.3

[M-H]-

549.20312

247.3

[M+NH4]+

568.24422

237.0

[M+K]+

589.17356

234.3

[M+H-H2O]+

533.20766

221.7

[M+HCOO]-

595.20860

250.4

[M+CH3COO]-

609.22425

250.1

[M+Na-2H]-

571.18507

228.8

[M]+

550.20985

238.1

[M]-

550.21095

238.1

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

497243-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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