CID 29005

18277-83-3

Structural Information

Molecular Formula
C46H94N2O4
SMILES
CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H94N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-51-45(49)43-47(3,4)39-35-31-32-36-40-48(5,6)44-46(50)52-42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-44H2,1-6H3/q+2
InChIKey
USWZPGPBNQRHLQ-UHFFFAOYSA-N
Compound name
(2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.7214 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.72868 311.7
[M+Na]+ 761.71062 315.6
[M-H]- 737.71412 302.9
[M+NH4]+ 756.75522 316.9
[M+K]+ 777.68456 318.4
[M+H-H2O]+ 721.71866 298.5
[M+HCOO]- 783.71960 320.5
[M+CH3COO]- 797.73525 289.8
[M+Na-2H]- 759.69607 291.1
[M]+ 738.72085 309.0
[M]- 738.72195 309.0
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.