CID 44151369

(2-((2-hydroxyethyl)(2-(stearoyloxy)ethyl)amino)ethyl)methylbis(2-(stearoyloxy)ethyl)ammonium hydrogen sulphate

Structural Information

Molecular Formula
C65H129N2O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCN(CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC)CCO
InChI
InChI=1S/C65H129N2O7/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-63(69)72-60-55-66(54-59-68)53-56-67(4,57-61-73-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-62-74-65(71)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h68H,5-62H2,1-4H3/q+1
InChIKey
VTLBSCNSOLPWAF-UHFFFAOYSA-N
Compound name
2-[2-hydroxyethyl(2-octadecanoyloxyethyl)amino]ethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1049.98 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.9873 361.2
[M+Na]+ 1072.9692 362.8
[M-H]- 1048.9727 348.0
[M+NH4]+ 1068.0138 369.6
[M+K]+ 1088.9432 374.1
[M+H-H2O]+ 1032.9773 353.5
[M+HCOO]- 1094.9782 353.6
[M+CH3COO]- 1108.9939 343.8
[M+Na-2H]- 1070.9547 334.6
[M]+ 1049.9795 361.2
[M]- 1049.9805 361.2
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

No patent data available for this compound.