CID 44147125

94133-51-4

Structural Information

Molecular Formula
C30H65N3O2
SMILES
CCCCCCCC/C=C/CCCCCCCCN(CC(C[N+](C)(C)C)O)CC(C[N+](C)(C)C)O
InChI
InChI=1S/C30H65N3O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(25-29(34)27-32(2,3)4)26-30(35)28-33(5,6)7/h15-16,29-30,34-35H,8-14,17-28H2,1-7H3/q+2/b16-15+
InChIKey
KGXAGMCVRBSCSN-FOCLMDBBSA-N
Compound name
[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-[(E)-octadec-9-enyl]amino]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

499.5077 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.51498 267.9
[M+Na]+ 522.49692 275.6
[M-H]- 498.50042 265.9
[M+NH4]+ 517.54152 270.0
[M+K]+ 538.47086 271.9
[M+H-H2O]+ 482.50496 254.3
[M+HCOO]- 544.50590 275.9
[M+CH3COO]- 558.52155 246.9
[M+Na-2H]- 520.48237 252.9
[M]+ 499.50715 262.8
[M]- 499.50825 262.8
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.