CID 24833988

88166-98-7

Structural Information

Molecular Formula
C34H48F2N2O2
SMILES
C[N+]1(CCCCCC1)CC(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)F)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C34H48F2N2O2/c1-37(21-7-3-4-8-22-37)25-29(33(39)27-13-17-31(35)18-14-27)11-12-30(26-38(2)23-9-5-6-10-24-38)34(40)28-15-19-32(36)20-16-28/h13-20,29-30H,3-12,21-26H2,1-2H3/q+2
InChIKey
KYZMREULUFSJIG-UHFFFAOYSA-N
Compound name
1,6-bis(4-fluorophenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.3684 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.37568 234.7
[M+Na]+ 577.35762 233.8
[M-H]- 553.36112 240.5
[M+NH4]+ 572.40222 237.9
[M+K]+ 593.33156 222.9
[M+H-H2O]+ 537.36566 226.9
[M+HCOO]- 599.36660 237.7
[M+CH3COO]- 613.38225 237.5
[M+Na-2H]- 575.34307 230.0
[M]+ 554.36785 220.6
[M]- 554.36895 220.6
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.