CID 3078968

123489-67-8

Structural Information

Molecular Formula
C26H34N2O4
SMILES
C[N+]1(CCOCC1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCOCC4)C
InChI
InChI=1S/C26H34N2O4/c1-27(11-15-31-16-12-27)19-25(29)23-7-3-21(4-8-23)22-5-9-24(10-6-22)26(30)20-28(2)13-17-32-18-14-28/h3-10H,11-20H2,1-2H3/q+2
InChIKey
HHMTYUFUVZLXEM-UHFFFAOYSA-N
Compound name
2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[4-[2-(4-methylmorpholin-4-ium-4-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.25186 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.25914 211.7
[M+Na]+ 461.24108 211.9
[M-H]- 437.24458 220.4
[M+NH4]+ 456.28568 217.0
[M+K]+ 477.21502 199.0
[M+H-H2O]+ 421.24912 203.7
[M+HCOO]- 483.25006 218.9
[M+CH3COO]- 497.26571 214.1
[M+Na-2H]- 459.22653 215.6
[M]+ 438.25131 203.9
[M]- 438.25241 203.9
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.