CID 3078970

123489-68-9

Structural Information

Molecular Formula
C28H38N2O4
SMILES
CC1C[N+](CCO1)(C)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCOC(C4)C)C
InChI
InChI=1S/C28H38N2O4/c1-21-17-29(3,13-15-33-21)19-27(31)25-9-5-23(6-10-25)24-7-11-26(12-8-24)28(32)20-30(4)14-16-34-22(2)18-30/h5-12,21-22H,13-20H2,1-4H3/q+2
InChIKey
ZAIARNDRCMAJJA-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylmorpholin-4-ium-4-yl)-1-[4-[4-[2-(2,4-dimethylmorpholin-4-ium-4-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.28317 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.29045 212.8
[M+Na]+ 489.27239 229.4
[M+NH4]+ 484.31699 223.3
[M+K]+ 505.24633 219.8
[M-H]- 465.27589 224.6
[M+Na-2H]- 487.25784 223.2
[M]+ 466.28262 219.6
[M]- 466.28372 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.