CID 52931154

Sm(d18:0/17:0)

Structural Information

Molecular Formula
C40H84N2O6P
SMILES
CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C40H83N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39,43H,6-37H2,1-5H3,(H-,41,44,45,46)/p+1/t38-,39+/m0/s1
InChIKey
GKFSHMJHEJYCCJ-ZESVVUHVSA-O
Compound name
2-[[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

719.6067 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.61398 284.5
[M+Na]+ 742.59592 286.3
[M-H]- 718.59942 277.7
[M+NH4]+ 737.64052 287.3
[M+K]+ 758.56986 288.3
[M+H-H2O]+ 702.60396 267.0
[M+HCOO]- 764.60490 285.3
[M+CH3COO]- 778.62055 284.7
[M+Na-2H]- 740.58137 262.4
[M]+ 719.60615 278.4
[M]- 719.60725 278.4
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.