CID 171121127

Sm(d18:1/16:0(2oh))

Structural Information

Molecular Formula
C39H80N2O7P
SMILES
CCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C39H79N2O7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-37(42)36(35-48-49(45,46)47-34-33-41(3,4)5)40-39(44)38(43)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,36-38,42-43H,6-28,30,32-35H2,1-5H3,(H-,40,44,45,46)/p+1/b31-29+/t36-,37+,38?/m0/s1
InChIKey
FAVAZPKFPKOYCT-VTAPXIELSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.5703 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.57758 276.9
[M+Na]+ 742.55952 278.4
[M-H]- 718.56302 272.9
[M+NH4]+ 737.60412 280.0
[M+K]+ 758.53346 280.1
[M+H-H2O]+ 702.56756 259.2
[M+HCOO]- 764.56850 274.7
[M+CH3COO]- 778.58415 280.3
[M+Na-2H]- 740.54497 255.6
[M]+ 719.56975 270.1
[M]- 719.57085 270.1
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.