CID 10190439

Dipalmitoylethyl hydroxyethylmonium methosulfate

Structural Information

Molecular Formula
C39H78NO5
SMILES
CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C39H78NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(42)44-36-33-40(3,32-35-41)34-37-45-39(43)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h41H,4-37H2,1-3H3/q+1
InChIKey
JZGHUJPUKVEMSW-UHFFFAOYSA-N
Compound name
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

805
Patents

640.588 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.59528 276.0
[M+Na]+ 663.57722 279.7
[M-H]- 639.58072 264.5
[M+NH4]+ 658.62182 278.1
[M+K]+ 679.55116 280.8
[M+H-H2O]+ 623.58526 268.8
[M+HCOO]- 685.58620 282.4
[M+CH3COO]- 699.60185 269.6
[M+Na-2H]- 661.56267 257.4
[M]+ 640.58745 273.9
[M]- 640.58855 273.9
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