CID 52931182

Sm(d18:2/20:0)

Structural Information

Molecular Formula
C43H86N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C43H85N2O6P/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/h11,13,34,36,41-42,46H,6-10,12,14-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/p+1/b13-11-,36-34+/t41-,42+/m0/s1
InChIKey
AVRBPMOVOVMYAM-PQTKZFJVSA-O
Compound name
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(icosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

757.6224 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.62968 288.8
[M+Na]+ 780.61162 291.2
[M-H]- 756.61512 282.5
[M+NH4]+ 775.65622 292.1
[M+K]+ 796.58556 293.6
[M+H-H2O]+ 740.61966 271.1
[M+HCOO]- 802.62060 290.1
[M+CH3COO]- 816.63625 289.8
[M+Na-2H]- 778.59707 266.7
[M]+ 757.62185 282.4
[M]- 757.62295 282.4
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.