CID 3078336

1,8-bis(4-fluorophenyl)-2,7-bis((hexahydro-1h-azepin-1-yl)methyl)-1,8-octanedione 2hcl

Structural Information

Molecular Formula
C34H46F2N2O2
SMILES
C1CCCN(CC1)CC(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)F)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C34H46F2N2O2/c35-31-17-13-27(14-18-31)33(39)29(25-37-21-7-1-2-8-22-37)11-5-6-12-30(26-38-23-9-3-4-10-24-38)34(40)28-15-19-32(36)20-16-28/h13-20,29-30H,1-12,21-26H2
InChIKey
NUBCKZSGLNJSAM-UHFFFAOYSA-N
Compound name
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-fluorophenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3527 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.35998 228.9
[M+Na]+ 575.34192 231.9
[M+NH4]+ 570.38652 230.6
[M+K]+ 591.31586 227.6
[M-H]- 551.34542 229.9
[M+Na-2H]- 573.32737 230.4
[M]+ 552.35215 229.3
[M]- 552.35325 229.3
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.