CID 52924561

Pe(20:1(11z)/20:0)

Structural Information

Molecular Formula
C45H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,43H,3-16,18,20-42,46H2,1-2H3,(H,49,50)/b19-17-/t43-/m1/s1
InChIKey
YYRZMNJERKHKLP-RPBJOJELSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

801.62476 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.63204 294.8
[M+Na]+ 824.61398 297.5
[M+NH4]+ 819.65858 299.5
[M+K]+ 840.58792 298.9
[M-H]- 800.61748 283.2
[M+Na-2H]- 822.59943 292.7
[M]+ 801.62421 293.1
[M]- 801.62531 293.1
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.