CID 10168653

Refchem:822084

Structural Information

Molecular Formula
C42H84NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H84NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/q+1
InChIKey
MREGRWYAGQKWIQ-UHFFFAOYSA-N
Compound name
2,3-di(octadecanoyloxy)propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

86
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 284.7
[M+Na]+ 689.629218 289.9
[M-H]- 665.632724 273.3
[M+NH4]+ 684.673823 289.9
[M+K]+ 705.603158 292.8
[M+H-H2O]+ 649.637260 278.8
[M+HCOO]- 711.638201 289.3
[M+CH3COO]- 725.653851 279.2
[M+Na-2H]- 687.614666 266.6
[M]+ 666.63945142 283.8
[M]- 666.64054858 283.8
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