CID 116430

(4,beta-phenethylenebis(carbonylmethyl))bis(dimethyl-2-hydroxyethylammonium) dibromide

Structural Information

Molecular Formula
C20H34N2O4
SMILES
C[N+](C)(CCO)CC(=O)CCC1=CC=C(C=C1)C(=O)C[N+](C)(C)CCO
InChI
InChI=1S/C20H34N2O4/c1-21(2,11-13-23)15-19(25)10-7-17-5-8-18(9-6-17)20(26)16-22(3,4)12-14-24/h5-6,8-9,23-24H,7,10-16H2,1-4H3/q+2
InChIKey
GEYKGGWGGLBDDU-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]acetyl]phenyl]-2-oxobutyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.25186 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.25914 186.4
[M+Na]+ 389.24108 188.4
[M-H]- 365.24458 189.2
[M+NH4]+ 384.28568 197.8
[M+K]+ 405.21502 175.4
[M+H-H2O]+ 349.24912 184.9
[M+HCOO]- 411.25006 204.2
[M+CH3COO]- 425.26571 209.8
[M+Na-2H]- 387.22653 194.0
[M]+ 366.25131 187.4
[M]- 366.25241 187.4
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.