CID 171973

67905-25-3

Structural Information

Molecular Formula
C54H113N2O4
SMILES
CCCCCCCCCCCCCCC(CN(CC[N+](CC)(CCO)CC(CCCCCCCCCCCCCC)O)CC(CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C54H113N2O4/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-52(58)49-55(50-53(59)43-40-37-34-31-28-25-22-19-16-13-10-6-2)45-46-56(8-4,47-48-57)51-54(60)44-41-38-35-32-29-26-23-20-17-14-11-7-3/h52-54,57-60H,5-51H2,1-4H3/q+1
InChIKey
VWASAJCGSZEDRE-UHFFFAOYSA-N
Compound name
2-[bis(2-hydroxyhexadecyl)amino]ethyl-ethyl-(2-hydroxyethyl)-(2-hydroxyhexadecyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.87006 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.87734 328.8
[M+Na]+ 876.85928 329.0
[M-H]- 852.86278 313.9
[M+NH4]+ 871.90388 327.0
[M+K]+ 892.83322 337.5
[M+H-H2O]+ 836.86732 317.6
[M+HCOO]- 898.86826 317.7
[M+CH3COO]- 912.88391 311.0
[M+Na-2H]- 874.84473 302.9
[M]+ 853.86951 322.6
[M]- 853.87061 322.6
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.