CID 5282454

Polidronium chloride

Structural Information

Molecular Formula
C22H48N3O6
SMILES
C[N+](C/C=C/C[N+](CCO)(CCO)CCO)(C/C=C/C[N+](CCO)(CCO)CCO)C
InChI
InChI=1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3/b5-3+,6-4+
InChIKey
YOANRIBNDKBHCR-GGWOSOGESA-N
Compound name
dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

69
References

453
Patents

450.3543 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.36158 243.1
[M+Na]+ 473.34352 244.0
[M-H]- 449.34702 243.6
[M+NH4]+ 468.38812 236.1
[M+K]+ 489.31746 235.0
[M+H-H2O]+ 433.35156 219.6
[M+HCOO]- 495.35250 258.9
[M+CH3COO]- 509.36815 211.7
[M+Na-2H]- 471.32897 226.8
[M]+ 450.35375 233.3
[M]- 450.35485 233.3
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

patents stripe