CID 52931156

Sm(d18:2/18:1)

Structural Information

Molecular Formula
C41H80N2O6P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h11,13,20-21,32,34,39-40,44H,6-10,12,14-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b13-11-,21-20-,34-32+/t39-,40+/m0/s1
InChIKey
YMTVMVYOUDDTQJ-UOMMIRHQSA-O
Compound name
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

727.5754 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.58268 280.1
[M+Na]+ 750.56462 283.6
[M-H]- 726.56812 275.4
[M+NH4]+ 745.60922 283.8
[M+K]+ 766.53856 284.6
[M+H-H2O]+ 710.57266 262.7
[M+HCOO]- 772.57360 283.0
[M+CH3COO]- 786.58925 283.0
[M+Na-2H]- 748.55007 259.3
[M]+ 727.57485 273.5
[M]- 727.57595 273.5
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.