CID 53481790

Sm(d18:0/22:3(10z,13z,16z))

Structural Information

Molecular Formula
C45H86N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C45H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1
InChIKey
YTQGMICAWXIKQI-OIMFMVRSSA-O
Compound name
2-[[(E,2S,3R)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

781.6224 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.629676 290.1
[M+Na]+ 804.611618 293.4
[M-H]- 780.615124 284.8
[M+NH4]+ 799.656223 294.1
[M+K]+ 820.585558 295.7
[M+H-H2O]+ 764.619660 272.4
[M+HCOO]- 826.620601 292.4
[M+CH3COO]- 840.636251 292.3
[M+Na-2H]- 802.597066 268.4
[M]+ 781.62185142 283.6
[M]- 781.62294858 283.6
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.