PubChemLite - Sep-148525 (C27H28BrN3O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC#CC2=C3C(=CC=C2)C4C(CCO4)C(N3)C5=CNC6=C5C=C(C=C6)Br

InChI

InChI=1S/C27H28BrN3O/c28-19-9-10-24-22(16-19)23(17-29-24)26-21-11-15-32-27(21)20-8-4-6-18(25(20)30-26)7-5-14-31-12-2-1-3-13-31/h4,6,8-10,16-17,21,26-27,29-30H,1-3,11-15H2

InChIKey

ZPILBSMACUHVSW-UHFFFAOYSA-N

Compound name

4-(5-bromo-1H-indol-3-yl)-6-(3-piperidin-1-ylprop-1-ynyl)-2,3,3a,4,5,9b-hexahydrofuro[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]+	490.14885	213.4
[M+Na]+	512.13079	224.3
[M-H]-	488.13429	216.0
[M+NH4]+	507.17539	222.4
[M+K]+	528.10473	204.8
[M+H-H2O]+	472.13883	204.3
[M+HCOO]-	534.13977	216.7
[M+CH3COO]-	548.15542	218.7
[M+Na-2H]-	510.11624	208.8
[M]+	489.14102	217.9
[M]-	489.14212	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.14885

213.4

[M+Na]+

512.13079

224.3

[M-H]-

488.13429

216.0

[M+NH4]+

507.17539

222.4

[M+K]+

528.10473

204.8

[M+H-H2O]+

472.13883

204.3

[M+HCOO]-

534.13977

216.7

[M+CH3COO]-

548.15542

218.7

[M+Na-2H]-

510.11624

208.8

[M]+

489.14102

217.9

[M]-

489.14212

218.0

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

Sep-148525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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