PubChemLite - 1-butanone, 1,1'-(3,9-fluoranthenediyl)bis[4-(4-methyl-1-piperidinyl)- (C36H44N2O2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)CCCC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)CCCN6CCC(CC6)C

InChI

InChI=1S/C36H44N2O2/c1-25-14-20-37(21-15-25)18-4-8-34(39)27-10-11-28-30-6-3-7-31-29(12-13-32(36(30)31)33(28)24-27)35(40)9-5-19-38-22-16-26(2)17-23-38/h3,6-7,10-13,24-26H,4-5,8-9,14-23H2,1-2H3

InChIKey

BYKLTUQKMIQEKM-UHFFFAOYSA-N

Compound name

4-(4-methylpiperidin-1-yl)-1-[4-[4-(4-methylpiperidin-1-yl)butanoyl]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]+	537.34758	239.6
[M+Na]+	559.32952	239.2
[M-H]-	535.33302	244.7
[M+NH4]+	554.37412	245.3
[M+K]+	575.30346	230.5
[M+H-H2O]+	519.33756	225.9
[M+HCOO]-	581.33850	243.9
[M+CH3COO]-	595.35415	242.0
[M+Na-2H]-	557.31497	231.1
[M]+	536.33975	235.7
[M]-	536.34085	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.34758

239.6

[M+Na]+

559.32952

239.2

[M-H]-

535.33302

244.7

[M+NH4]+

554.37412

245.3

[M+K]+

575.30346

230.5

[M+H-H2O]+

519.33756

225.9

[M+HCOO]-

581.33850

243.9

[M+CH3COO]-

595.35415

242.0

[M+Na-2H]-

557.31497

231.1

[M]+

536.33975

235.7

[M]-

536.34085

235.7

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

1-butanone, 1,1'-(3,9-fluoranthenediyl)bis[4-(4-methyl-1-piperidinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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