CID 52931176

Sm(d18:2/20:1)

Structural Information

Molecular Formula
C43H84N2O6P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h11,13,20-21,34,36,41-42,46H,6-10,12,14-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/p+1/b13-11-,21-20-,36-34+/t41-,42+/m0/s1
InChIKey
FQFXBCWLAYNXID-OZGPODLMSA-O
Compound name
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

755.6067 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.61398 286.3
[M+Na]+ 778.59592 289.4
[M-H]- 754.59942 280.9
[M+NH4]+ 773.64052 290.0
[M+K]+ 794.56986 291.3
[M+H-H2O]+ 738.60396 268.8
[M+HCOO]- 800.60490 288.5
[M+CH3COO]- 814.62055 288.4
[M+Na-2H]- 776.58137 264.8
[M]+ 755.60615 279.8
[M]- 755.60725 279.8
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.