PubChemLite - Sep-154968 (C27H31BrClN3O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCC2=C3C(=CC=C2)C4C(CCO4)C(N3Cl)C5=CNC6=C5C=C(C=C6)Br

InChI

InChI=1S/C27H31BrClN3O/c28-19-9-10-24-22(16-19)23(17-30-24)26-21-11-15-33-27(21)20-8-4-6-18(25(20)32(26)29)7-5-14-31-12-2-1-3-13-31/h4,6,8-10,16-17,21,26-27,30H,1-3,5,7,11-15H2

InChIKey

HPTAEOBVYPODML-UHFFFAOYSA-N

Compound name

4-(5-bromo-1H-indol-3-yl)-5-chloro-6-(3-piperidin-1-ylpropyl)-3,3a,4,9b-tetrahydro-2H-furo[3,2-c]quinoline

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]+	528.14118	227.0
[M+Na]+	550.12312	235.6
[M-H]-	526.12662	235.5
[M+NH4]+	545.16772	237.9
[M+K]+	566.09706	221.5
[M+H-H2O]+	510.13116	223.7
[M+HCOO]-	572.13210	229.2
[M+CH3COO]-	586.14775	234.2
[M+Na-2H]-	548.10857	222.2
[M]+	527.13335	242.8
[M]-	527.13445	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.14118

227.0

[M+Na]+

550.12312

235.6

[M-H]-

526.12662

235.5

[M+NH4]+

545.16772

237.9

[M+K]+

566.09706

221.5

[M+H-H2O]+

510.13116

223.7

[M+HCOO]-

572.13210

229.2

[M+CH3COO]-

586.14775

234.2

[M+Na-2H]-

548.10857

222.2

[M]+

527.13335

242.8

[M]-

527.13445

242.8

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

Sep-154968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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