CID 105819

Schembl1056065

Structural Information

Molecular Formula
C42H84NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H84NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/q+1
InChIKey
UUBKGJHHVMRJDS-UHFFFAOYSA-N
Compound name
dimethyl-bis(2-octadecanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2488
Patents

666.64 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.647276 286.0
[M+Na]+ 689.629218 290.6
[M-H]- 665.632724 273.1
[M+NH4]+ 684.673823 289.6
[M+K]+ 705.603158 293.0
[M+H-H2O]+ 649.637260 279.5
[M+HCOO]- 711.638201 292.9
[M+CH3COO]- 725.653851 278.8
[M+Na-2H]- 687.614666 267.1
[M]+ 666.63945142 285.0
[M]- 666.64054858 285.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe