CID 3078330

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

Structural Information

Molecular Formula
C40H60N2O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCC)CN4CCCCCC4
InChI
InChI=1S/C40H60N2O4/c1-3-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-5-6-12-26-41)15-9-10-16-36(32-42-27-13-7-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-4-2/h17-24,35-36H,3-16,25-32H2,1-2H3
InChIKey
HTALCJICAPPBCH-UHFFFAOYSA-N
Compound name
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.4553 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.46258 251.8
[M+Na]+ 655.44452 247.2
[M-H]- 631.44802 258.3
[M+NH4]+ 650.48912 249.5
[M+K]+ 671.41846 247.9
[M+H-H2O]+ 615.45256 240.9
[M+HCOO]- 677.45350 256.1
[M+CH3COO]- 691.46915 261.2
[M+Na-2H]- 653.42997 241.4
[M]+ 632.45475 245.0
[M]- 632.45585 245.0
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.