CID 100918210

Sm(d18:1/20:4)

Structural Information

Molecular Formula
C43H80N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C43H79N2O6P/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/h14,16,20-21,23,25,29,31,34,36,41-42,46H,6-13,15,17-19,22,24,26-28,30,32-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/p+1/b16-14-,21-20-,25-23-,31-29-,36-34+/t41-,42+/m0/s1
InChIKey
SAPYKXGQTRYKJE-WJTOAIAQSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.5754 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.58268 281.7
[M+Na]+ 774.56462 286.1
[M-H]- 750.56812 278.0
[M+NH4]+ 769.60922 286.1
[M+K]+ 790.53856 287.0
[M+H-H2O]+ 734.57266 264.3
[M+HCOO]- 796.57360 285.6
[M+CH3COO]- 810.58925 285.5
[M+Na-2H]- 772.55007 261.3
[M]+ 751.57485 274.8
[M]- 751.57595 274.8
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.