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 227.4
[M+Na]+ 575.34192 225.6
[M-H]- 551.34542 232.9
[M+NH4]+ 570.38652 228.0
[M+K]+ 591.31586 224.8
[M+H-H2O]+ 535.34996 216.3
[M+HCOO]- 597.35090 231.7
[M+CH3COO]- 611.36655 249.1
[M+Na-2H]- 573.32737 218.7
[M]+ 552.35215 215.8
[M]- 552.35325 215.8
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.