CID 515678

Schembl11748069

Structural Information

Molecular Formula
C42H56N2O2
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

compound 2d structure
1
Annotation Hits

1
References

2
Patents

620.4342 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.