CID 3078334

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

Structural Information

Molecular Formula
C44H68N2O4
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCCCC)CN4CCCCCC4
InChI
InChI=1S/C44H68N2O4/c1-3-5-17-33-49-41-25-21-37(22-26-41)43(47)39(35-45-29-13-7-8-14-30-45)19-11-12-20-40(36-46-31-15-9-10-16-32-46)44(48)38-23-27-42(28-24-38)50-34-18-6-4-2/h21-28,39-40H,3-20,29-36H2,1-2H3
InChIKey
JCVZDKGINDAQGJ-UHFFFAOYSA-N
Compound name
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-pentoxyphenyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.5179 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.52518 264.7
[M+Na]+ 711.50712 258.6
[M-H]- 687.51062 270.5
[M+NH4]+ 706.55172 260.5
[M+K]+ 727.48106 258.8
[M+H-H2O]+ 671.51516 253.2
[M+HCOO]- 733.51610 267.9
[M+CH3COO]- 747.53175 269.6
[M+Na-2H]- 709.49257 252.7
[M]+ 688.51735 258.8
[M]- 688.51845 258.8
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.