PubChemLite - 421580-72-5 (C33H27Cl2NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=CC=C2)C3=CC=C(O3)C4=C(C=C(C=C4)Cl)Cl)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H27Cl2NO5/c1-20-29(32(37)39-18-22-9-5-3-6-10-22)31(28-16-15-27(41-28)25-14-13-24(34)17-26(25)35)30(21(2)36-20)33(38)40-19-23-11-7-4-8-12-23/h3-17,31,36H,18-19H2,1-2H3

InChIKey

OHSBXWXQQDWRLM-UHFFFAOYSA-N

Compound name

dibenzyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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]+	588.13393	242.0
[M+Na]+	610.11587	248.7
[M-H]-	586.11937	255.0
[M+NH4]+	605.16047	244.2
[M+K]+	626.08981	242.2
[M+H-H2O]+	570.12391	230.3
[M+HCOO]-	632.12485	248.4
[M+CH3COO]-	646.14050	248.0
[M+Na-2H]-	608.10132	235.0
[M]+	587.12610	249.3
[M]-	587.12720	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.13393

242.0

[M+Na]+

610.11587

248.7

[M-H]-

586.11937

255.0

[M+NH4]+

605.16047

244.2

[M+K]+

626.08981

242.2

[M+H-H2O]+

570.12391

230.3

[M+HCOO]-

632.12485

248.4

[M+CH3COO]-

646.14050

248.0

[M+Na-2H]-

608.10132

235.0

[M]+

587.12610

249.3

[M]-

587.12720

249.3

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

421580-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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