CID 46930

Ammonium, (methylenebis(p-phenylene)bis(2-oxoethylene))bis((2-hydroxyethyl)dimethyl-, dibromide

Structural Information

Molecular Formula
C25H36N2O4
SMILES
C[N+](C)(CCO)C(=O)CC1=CC=C(C=C1)CC2=CC=C(C=C2)CC(=O)[N+](C)(C)CCO
InChI
InChI=1S/C25H36N2O4/c1-26(2,13-15-28)24(30)18-22-9-5-20(6-10-22)17-21-7-11-23(12-8-21)19-25(31)27(3,4)14-16-29/h5-12,28-29H,13-19H2,1-4H3/q+2
InChIKey
BTUCHCZNBPDJKU-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-[2-[4-[[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.26752 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.27480 205.1
[M+Na]+ 451.25674 206.6
[M-H]- 427.26024 210.8
[M+NH4]+ 446.30134 213.7
[M+K]+ 467.23068 192.3
[M+H-H2O]+ 411.26478 201.8
[M+HCOO]- 473.26572 222.3
[M+CH3COO]- 487.28137 220.2
[M+Na-2H]- 449.24219 211.8
[M]+ 428.26697 205.4
[M]- 428.26807 205.4
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.