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

154
Patents

666.64 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.64728 284.7
[M+Na]+ 689.62922 289.9
[M-H]- 665.63272 273.3
[M+NH4]+ 684.67382 289.9
[M+K]+ 705.60316 292.8
[M+H-H2O]+ 649.63726 278.8
[M+HCOO]- 711.63820 289.3
[M+CH3COO]- 725.65385 279.2
[M+Na-2H]- 687.61467 266.6
[M]+ 666.63945 283.8
[M]- 666.64055 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