CID 53479652

1-oleoyl-2-erucoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C45H86NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17-19,23,43H,3-16,20-22,24-42,46H2,1-2H3,(H,49,50)/b19-17-,23-18-/t43-/m1/s1
InChIKey
HIGXQDJTUMSNNI-CBNMMGITSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

799.60913 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.61641 292.8
[M+Na]+ 822.59835 296.0
[M+NH4]+ 817.64295 297.5
[M+K]+ 838.57229 297.3
[M-H]- 798.60185 282.0
[M+Na-2H]- 820.58380 291.1
[M]+ 799.60858 291.4
[M]- 799.60968 291.4
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.