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]+ 439.259136 211.7
[M+Na]+ 461.241078 211.9
[M-H]- 437.244584 220.4
[M+NH4]+ 456.285683 217.0
[M+K]+ 477.215018 199.0
[M+H-H2O]+ 421.249120 203.7
[M+HCOO]- 483.250061 218.9
[M+CH3COO]- 497.265711 214.1
[M+Na-2H]- 459.226526 215.6
[M]+ 438.25131142 203.9
[M]- 438.25240858 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.