CID 3071695

2,7-bis(4-morpholinylmethyl)-1,8-diphenyl-1,8-octanedione dihydrochloride

Structural Information

Molecular Formula
C30H40N2O4
SMILES
C1COCCN1CC(CCCCC(CN2CCOCC2)C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C30H40N2O4/c33-29(25-9-3-1-4-10-25)27(23-31-15-19-35-20-16-31)13-7-8-14-28(24-32-17-21-36-22-18-32)30(34)26-11-5-2-6-12-26/h1-6,9-12,27-28H,7-8,13-24H2
InChIKey
DJFGCGUKACAVCW-UHFFFAOYSA-N
Compound name
2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

492.2988 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.30608 223.4
[M+Na]+ 515.28802 218.1
[M-H]- 491.29152 229.7
[M+NH4]+ 510.33262 221.7
[M+K]+ 531.26196 215.8
[M+H-H2O]+ 475.29606 209.2
[M+HCOO]- 537.29700 228.4
[M+CH3COO]- 551.31265 239.1
[M+Na-2H]- 513.27347 218.4
[M]+ 492.29825 217.3
[M]- 492.29935 217.3
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

patents stripe