CID 3078326

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

Structural Information

Molecular Formula
C36H52N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OC)CN4CCCCCC4
InChI
InChI=1S/C36H52N2O4/c1-41-33-19-15-29(16-20-33)35(39)31(27-37-23-9-3-4-10-24-37)13-7-8-14-32(28-38-25-11-5-6-12-26-38)36(40)30-17-21-34(42-2)22-18-30/h15-22,31-32H,3-14,23-28H2,1-2H3
InChIKey
VMJHGPBTRARTCZ-UHFFFAOYSA-N
Compound name
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-methoxyphenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3927 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.39998 238.6
[M+Na]+ 599.38192 235.4
[M-H]- 575.38542 245.9
[M+NH4]+ 594.42652 238.1
[M+K]+ 615.35586 236.7
[M+H-H2O]+ 559.38996 228.2
[M+HCOO]- 621.39090 244.1
[M+CH3COO]- 635.40655 252.7
[M+Na-2H]- 597.36737 229.8
[M]+ 576.39215 230.9
[M]- 576.39325 230.9
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.