Schembl11747510 (C34H40N2O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCCC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)CCCN6CCCCC6

InChI

InChI=1S/C34H40N2O2/c37-32(12-8-22-35-18-3-1-4-19-35)25-14-15-26-28-10-7-11-29-27(16-17-30(34(28)29)31(26)24-25)33(38)13-9-23-36-20-5-2-6-21-36/h7,10-11,14-17,24H,1-6,8-9,12-13,18-23H2

InChIKey

GCIPCERDYIFYNF-UHFFFAOYSA-N

Compound name

4-piperidin-1-yl-1-[4-(4-piperidin-1-ylbutanoyl)fluoranthen-8-yl]butan-1-one

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]+	509.316276	228.8
[M+Na]+	531.298218	227.5
[M-H]-	507.301724	233.5
[M+NH4]+	526.342823	235.1
[M+K]+	547.272158	219.1
[M+H-H2O]+	491.306260	214.9
[M+HCOO]-	553.307201	233.9
[M+CH3COO]-	567.322851	231.4
[M+Na-2H]-	529.283666	222.8
[M]+	508.30845142	223.5
[M]-	508.30954858	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.316276

228.8

[M+Na]+

531.298218

227.5

[M-H]-

507.301724

233.5

[M+NH4]+

526.342823

235.1

[M+K]+

547.272158

219.1

[M+H-H2O]+

491.306260

214.9

[M+HCOO]-

553.307201

233.9

[M+CH3COO]-

567.322851

231.4

[M+Na-2H]-

529.283666

222.8

[M]+

508.30845142

223.5

[M]-

508.30954858

223.5

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

Schembl11747510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe