PubChemLite - Schembl13197357 (C33H33BrN2O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

InChI

InChI=1S/C33H33BrN2O2/c1-36(2)20-10-19-33(37,29-16-9-14-23-11-7-8-15-27(23)29)31(24-12-5-4-6-13-24)28-22-25-21-26(34)17-18-30(25)35-32(28)38-3/h4-9,11-18,21-22,31,37H,10,19-20H2,1-3H3

InChIKey

CHLPFORHSBCBLI-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-5-(dimethylamino)-2-naphthalen-1-yl-1-phenylpentan-2-ol

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]+	569.17983	239.0
[M+Na]+	591.16177	244.7
[M-H]-	567.16527	249.2
[M+NH4]+	586.20637	246.0
[M+K]+	607.13571	232.4
[M+H-H2O]+	551.16981	232.9
[M+HCOO]-	613.17075	251.7
[M+CH3COO]-	627.18640	245.8
[M+Na-2H]-	589.14722	242.2
[M]+	568.17200	259.6
[M]-	568.17310	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.17983

239.0

[M+Na]+

591.16177

244.7

[M-H]-

567.16527

249.2

[M+NH4]+

586.20637

246.0

[M+K]+

607.13571

232.4

[M+H-H2O]+

551.16981

232.9

[M+HCOO]-

613.17075

251.7

[M+CH3COO]-

627.18640

245.8

[M+Na-2H]-

589.14722

242.2

[M]+

568.17200

259.6

[M]-

568.17310

259.6

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

Schembl13197357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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