PubChemLite - 489413-92-5 (C29H24N2O4S)

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=CS5)/O

InChI

InChI=1S/C29H24N2O4S/c1-19-15-22(35-18-20-7-3-2-4-8-20)11-12-23(19)27(32)25-26(24-10-6-14-36-24)31(29(34)28(25)33)17-21-9-5-13-30-16-21/h2-16,26,32H,17-18H2,1H3/b27-25+

InChIKey

LMZIAIBETJQMTB-IMVLJIQESA-N

Compound name

(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-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]+	497.15298	220.9
[M+Na]+	519.13492	227.7
[M-H]-	495.13842	233.8
[M+NH4]+	514.17952	228.0
[M+K]+	535.10886	220.3
[M+H-H2O]+	479.14296	211.2
[M+HCOO]-	541.14390	234.4
[M+CH3COO]-	555.15955	228.6
[M+Na-2H]-	517.12037	213.0
[M]+	496.14515	223.1
[M]-	496.14625	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.15298

220.9

[M+Na]+

519.13492

227.7

[M-H]-

495.13842

233.8

[M+NH4]+

514.17952

228.0

[M+K]+

535.10886

220.3

[M+H-H2O]+

479.14296

211.2

[M+HCOO]-

541.14390

234.4

[M+CH3COO]-

555.15955

228.6

[M+Na-2H]-

517.12037

213.0

[M]+

496.14515

223.1

[M]-

496.14625

223.1

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

489413-92-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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