CID 34868

30271-46-6

Structural Information

Molecular Formula
C42H86N2O4
SMILES
CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H86N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-41(45)39-43(3,4)35-36-44(5,6)40-42(46)48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-40H2,1-6H3/q+2
InChIKey
GILPRJGTAQPZFG-UHFFFAOYSA-N
Compound name
(2-hexadecoxy-2-oxoethyl)-[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.65875 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.66603 299.0
[M+Na]+ 705.64797 303.6
[M-H]- 681.65147 291.6
[M+NH4]+ 700.69257 304.3
[M+K]+ 721.62191 304.8
[M+H-H2O]+ 665.65601 286.2
[M+HCOO]- 727.65695 309.2
[M+CH3COO]- 741.67260 279.2
[M+Na-2H]- 703.63342 280.0
[M]+ 682.65820 296.4
[M]- 682.65930 296.4
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.