CID 53479664

Gpetn(18:2/22:1)

Structural Information

Molecular Formula
C45H84NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H84NO8P/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/h12,14,17-19,23,43H,3-11,13,15-16,20-22,24-42,46H2,1-2H3,(H,49,50)/b14-12-,19-17-,23-18-/t43-/m1/s1
InChIKey
DCVKXTKFVGTHLA-KRWKSUKDSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

797.59344 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.60072 290.9
[M+Na]+ 820.58266 294.5
[M+NH4]+ 815.62726 295.6
[M+K]+ 836.55660 295.7
[M-H]- 796.58616 280.9
[M+Na-2H]- 818.56811 289.6
[M]+ 797.59289 289.8
[M]- 797.59399 289.8
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.