CID 161737

Dehyquart au 56

Structural Information

Molecular Formula
C43H86NO5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C43H86NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-41H2,1-3H3/q+1
InChIKey
IFBPWBDEENYUEG-UHFFFAOYSA-N
Compound name
2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2054
Patents

696.6506 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.65788 289.3
[M+Na]+ 719.63982 292.2
[M-H]- 695.64332 276.2
[M+NH4]+ 714.68442 291.3
[M+K]+ 735.61376 295.0
[M+H-H2O]+ 679.64786 281.7
[M+HCOO]- 741.64880 294.2
[M+CH3COO]- 755.66445 280.4
[M+Na-2H]- 717.62527 269.0
[M]+ 696.65005 287.1
[M]- 696.65115 287.1
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