CID 52931196

Sm(d19:1/20:0)

Structural Information

Molecular Formula
C44H90N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCCC)O
InChI
InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/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
JZLHFUHATYARJO-QVDCKBILSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)nonadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 294.4
[M+Na]+ 796.64282 296.1
[M-H]- 772.64632 286.9
[M+NH4]+ 791.68742 297.4
[M+K]+ 812.61676 299.3
[M+H-H2O]+ 756.65086 276.6
[M+HCOO]- 818.65180 294.5
[M+CH3COO]- 832.66745 293.9
[M+Na-2H]- 794.62827 271.4
[M]+ 773.65305 288.3
[M]- 773.65415 288.3
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

No patent data available for this compound.