CID 3078332

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

Structural Information

Molecular Formula
C42H64N2O4
SMILES
CCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCCC)CN4CCCCCC4
InChI
InChI=1S/C42H64N2O4/c1-3-5-31-47-39-23-19-35(20-24-39)41(45)37(33-43-27-13-7-8-14-28-43)17-11-12-18-38(34-44-29-15-9-10-16-30-44)42(46)36-21-25-40(26-22-36)48-32-6-4-2/h19-26,37-38H,3-18,27-34H2,1-2H3
InChIKey
LAQWJEFVGHAQQC-UHFFFAOYSA-N
Compound name
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.48663 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.49391 258.3
[M+Na]+ 683.47585 253.0
[M-H]- 659.47935 264.5
[M+NH4]+ 678.52045 255.0
[M+K]+ 699.44979 253.4
[M+H-H2O]+ 643.48389 247.1
[M+HCOO]- 705.48483 262.0
[M+CH3COO]- 719.50048 265.4
[M+Na-2H]- 681.46130 247.1
[M]+ 660.48608 252.0
[M]- 660.48718 252.0
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.