PubChemLite - 853318-95-3 (C36H32N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N(C3=C(N2C(=C1C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)C)C=C(C(=C3)C)C)CC6=CC=CC=C6

InChI

InChI=1S/C36H32N2O3/c1-5-41-36(40)32-31(27-14-10-7-11-15-27)33(34(39)28-18-16-23(2)17-19-28)38-30-21-25(4)24(3)20-29(30)37(35(32)38)22-26-12-8-6-9-13-26/h6-21H,5,22H2,1-4H3

InChIKey

UJHNXRIJKWOHQL-UHFFFAOYSA-N

Compound name

ethyl 4-benzyl-6,7-dimethyl-1-(4-methylbenzoyl)-2-phenylpyrrolo[1,2-a]benzimidazole-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]+	541.24858	240.2
[M+Na]+	563.23052	249.1
[M-H]-	539.23402	253.7
[M+NH4]+	558.27512	247.6
[M+K]+	579.20446	241.1
[M+H-H2O]+	523.23856	228.3
[M+HCOO]-	585.23950	258.3
[M+CH3COO]-	599.25515	247.9
[M+Na-2H]-	561.21597	234.1
[M]+	540.24075	247.9
[M]-	540.24185	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24858

240.2

[M+Na]+

563.23052

249.1

[M-H]-

539.23402

253.7

[M+NH4]+

558.27512

247.6

[M+K]+

579.20446

241.1

[M+H-H2O]+

523.23856

228.3

[M+HCOO]-

585.23950

258.3

[M+CH3COO]-

599.25515

247.9

[M+Na-2H]-

561.21597

234.1

[M]+

540.24075

247.9

[M]-

540.24185

247.9

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

853318-95-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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