Kc-11404 (C28H38N4O)

Structural Information

Molecular Formula

SMILES

CCCCC1CCC2=C3N1C(=C(C3=CC(=C2)O)CCN4CCN(CC4)C5=NC=CC(=C5)C)C

InChI

InChI=1S/C28H38N4O/c1-4-5-6-23-8-7-22-18-24(33)19-26-25(21(3)32(23)28(22)26)10-12-30-13-15-31(16-14-30)27-17-20(2)9-11-29-27/h9,11,17-19,23,33H,4-8,10,12-16H2,1-3H3

InChIKey

GLTHSRFPHHLMIW-UHFFFAOYSA-N

Compound name

11-butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-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]+	447.311846	219.5
[M+Na]+	469.293788	225.0
[M-H]-	445.297294	222.5
[M+NH4]+	464.338393	226.4
[M+K]+	485.267728	215.9
[M+H-H2O]+	429.301830	206.4
[M+HCOO]-	491.302771	227.6
[M+CH3COO]-	505.318421	224.7
[M+Na-2H]-	467.279236	215.4
[M]+	446.30402142	218.9
[M]-	446.30511858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.311846

219.5

[M+Na]+

469.293788

225.0

[M-H]-

445.297294

222.5

[M+NH4]+

464.338393

226.4

[M+K]+

485.267728

215.9

[M+H-H2O]+

429.301830

206.4

[M+HCOO]-

491.302771

227.6

[M+CH3COO]-

505.318421

224.7

[M+Na-2H]-

467.279236

215.4

[M]+

446.30402142

218.9

[M]-

446.30511858

218.9

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

Kc-11404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe