CID 23923

7439-75-0

Structural Information

Molecular Formula
C28H58N2O4
SMILES
CCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCC
InChI
InChI=1S/C28H58N2O4/c1-7-9-11-15-19-23-33-27(31)25-29(3,4)21-17-13-14-18-22-30(5,6)26-28(32)34-24-20-16-12-10-8-2/h7-26H2,1-6H3/q+2
InChIKey
RXMFWNHUWMLOFL-UHFFFAOYSA-N
Compound name
(2-heptoxy-2-oxoethyl)-[6-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.43967 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.44695 251.3
[M+Na]+ 509.42889 258.7
[M-H]- 485.43239 248.9
[M+NH4]+ 504.47349 257.0
[M+K]+ 525.40283 254.2
[M+H-H2O]+ 469.43693 240.2
[M+HCOO]- 531.43787 267.0
[M+CH3COO]- 545.45352 240.4
[M+Na-2H]- 507.41434 238.4
[M]+ 486.43912 249.9
[M]- 486.44022 249.9
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.