CID 3060487

4,4'-(4,4'-biphenylene)bis(2-oxoethylene)bis(4-ethylmorpholinium) dibromide

Structural Information

Molecular Formula
C28H38N2O4
SMILES
CC[N+]1(CCOCC1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCOCC4)CC
InChI
InChI=1S/C28H38N2O4/c1-3-29(13-17-33-18-14-29)21-27(31)25-9-5-23(6-10-25)24-7-11-26(12-8-24)28(32)22-30(4-2)15-19-34-20-16-30/h5-12H,3-4,13-22H2,1-2H3/q+2
InChIKey
YLVLECZUVSCHFY-UHFFFAOYSA-N
Compound name
2-(4-ethylmorpholin-4-ium-4-yl)-1-[4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.28317 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.29045 220.4
[M+Na]+ 489.27239 219.6
[M-H]- 465.27589 228.6
[M+NH4]+ 484.31699 224.5
[M+K]+ 505.24633 206.4
[M+H-H2O]+ 449.28043 211.9
[M+HCOO]- 511.28137 226.8
[M+CH3COO]- 525.29702 219.7
[M+Na-2H]- 487.25784 223.3
[M]+ 466.28262 213.1
[M]- 466.28372 213.1
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.