PubChemLite - Schembl11748069 (C42H56N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCN(CC1)CCCC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)CCCN6CCC(CC6)C(C)(C)C

InChI

InChI=1S/C42H56N2O2/c1-41(2,3)30-18-24-43(25-19-30)22-8-12-38(45)29-14-15-32-34-10-7-11-35-33(16-17-36(40(34)35)37(32)28-29)39(46)13-9-23-44-26-20-31(21-27-44)42(4,5)6/h7,10-11,14-17,28,30-31H,8-9,12-13,18-27H2,1-6H3

InChIKey

YCAQMGHCRIILBF-UHFFFAOYSA-N

Compound name

4-(4-tert-butylpiperidin-1-yl)-1-[4-[4-(4-tert-butylpiperidin-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]+	621.44148	265.2
[M+Na]+	643.42342	262.6
[M-H]-	619.42692	269.5
[M+NH4]+	638.46802	267.6
[M+K]+	659.39736	254.7
[M+H-H2O]+	603.43146	252.2
[M+HCOO]-	665.43240	264.0
[M+CH3COO]-	679.44805	271.5
[M+Na-2H]-	641.40887	256.6
[M]+	620.43365	262.1
[M]-	620.43475	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.44148

265.2

[M+Na]+

643.42342

262.6

[M-H]-

619.42692

269.5

[M+NH4]+

638.46802

267.6

[M+K]+

659.39736

254.7

[M+H-H2O]+

603.43146

252.2

[M+HCOO]-

665.43240

264.0

[M+CH3COO]-

679.44805

271.5

[M+Na-2H]-

641.40887

256.6

[M]+

620.43365

262.1

[M]-

620.43475

262.1

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

Schembl11748069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe