PubChemLite - 853318-98-6 (C39H32N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N(C3=C(N2C(=C1C4=CC=CC=C4)C(=O)C5=CC6=CC=CC=C6C=C5)C=C(C(=C3)C)C)CC7=CC=CC=C7

InChI

InChI=1S/C39H32N2O3/c1-4-44-39(43)35-34(29-16-9-6-10-17-29)36(37(42)31-20-19-28-15-11-12-18-30(28)23-31)41-33-22-26(3)25(2)21-32(33)40(38(35)41)24-27-13-7-5-8-14-27/h5-23H,4,24H2,1-3H3

InChIKey

LUFUYAXRKJPJCT-UHFFFAOYSA-N

Compound name

ethyl 4-benzyl-6,7-dimethyl-1-(naphthalene-2-carbonyl)-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]+	577.24858	249.0
[M+Na]+	599.23052	257.0
[M-H]-	575.23402	262.7
[M+NH4]+	594.27512	255.1
[M+K]+	615.20446	248.5
[M+H-H2O]+	559.23856	236.0
[M+HCOO]-	621.23950	265.0
[M+CH3COO]-	635.25515	255.4
[M+Na-2H]-	597.21597	243.5
[M]+	576.24075	255.6
[M]-	576.24185	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.24858

249.0

[M+Na]+

599.23052

257.0

[M-H]-

575.23402

262.7

[M+NH4]+

594.27512

255.1

[M+K]+

615.20446

248.5

[M+H-H2O]+

559.23856

236.0

[M+HCOO]-

621.23950

265.0

[M+CH3COO]-

635.25515

255.4

[M+Na-2H]-

597.21597

243.5

[M]+

576.24075

255.6

[M]-

576.24185

255.6

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

853318-98-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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