CID 52931238

Sm(d18:2/22:0)

Structural Information

Molecular Formula
C45H90N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h11,13,36,38,43-44,48H,6-10,12,14-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b13-11-,38-36+/t43-,44+/m0/s1
InChIKey
APNZBDYCMWLVNM-NWHASJFHSA-O
Compound name
2-[[(2S,3R,4E,14Z)-2-(docosanoylamino)-3-hydroxyoctadeca-4,14-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

785.6536 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.66088 294.9
[M+Na]+ 808.64282 297.0
[M-H]- 784.64632 287.9
[M+NH4]+ 803.68742 298.3
[M+K]+ 824.61676 300.2
[M+H-H2O]+ 768.65086 277.1
[M+HCOO]- 830.65180 295.5
[M+CH3COO]- 844.66745 295.1
[M+Na-2H]- 806.62827 272.1
[M]+ 785.65305 288.7
[M]- 785.65415 288.7
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.