CID 52931194

Sm(d18:1/21:0)

Structural Information

Molecular Formula
C44H90N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b37-35+/t42-,43+/m0/s1
InChIKey
YXSZOBWVQJIWNE-QVDCKBILSA-O
Compound name
2-[[(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

773.6536 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.66088 296.4
[M+Na]+ 796.64282 297.2
[M+NH4]+ 791.68742 265.8
[M+K]+ 812.61676 301.1
[M-H]- 772.64632 289.4
[M+Na-2H]- 794.62827 282.1
[M]+ 773.65305 295.3
[M]- 773.65415 295.3
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

patents stripe