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
2
Annotation Hits

0
References

2033
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 284.3
[M+Na]+ 719.63982 256.3
[M+NH4]+ 714.68442 255.6
[M+K]+ 735.61376 253.2
[M-H]- 695.64332 238.1
[M+Na-2H]- 717.62527 253.1
[M]+ 696.65005 250.2
[M]- 696.65115 250.2
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