PubChemLite - 853313-57-2 (C26H28ClNO5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC2=C(C1C3=CC=C(O3)C4=CC(=C(C=C4)OC)Cl)C(=O)CC(C2)(C)C)C

InChI

InChI=1S/C26H28ClNO5/c1-6-32-25(30)22-14(2)28-17-12-26(3,4)13-18(29)23(17)24(22)21-10-9-19(33-21)15-7-8-20(31-5)16(27)11-15/h7-11,24,28H,6,12-13H2,1-5H3

InChIKey

DJEDNWKKCSTLLO-UHFFFAOYSA-N

Compound name

ethyl 4-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

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]+	470.17288	212.9
[M+Na]+	492.15482	222.0
[M-H]-	468.15832	222.1
[M+NH4]+	487.19942	223.9
[M+K]+	508.12876	217.0
[M+H-H2O]+	452.16286	204.9
[M+HCOO]-	514.16380	222.5
[M+CH3COO]-	528.17945	234.9
[M+Na-2H]-	490.14027	209.0
[M]+	469.16505	219.1
[M]-	469.16615	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17288

212.9

[M+Na]+

492.15482

222.0

[M-H]-

468.15832

222.1

[M+NH4]+

487.19942

223.9

[M+K]+

508.12876

217.0

[M+H-H2O]+

452.16286

204.9

[M+HCOO]-

514.16380

222.5

[M+CH3COO]-

528.17945

234.9

[M+Na-2H]-

490.14027

209.0

[M]+

469.16505

219.1

[M]-

469.16615

219.1

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

853313-57-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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