CID 52924717

Pe(22:0/14:1(9z))

Structural Information

Molecular Formula
C41H80NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,39H,3-9,11,13-38,42H2,1-2H3,(H,45,46)/b12-10-/t39-/m1/s1
InChIKey
QMQLZZVQOMZDCN-IQEWKVFESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

745.56213 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.569406 282.0
[M+Na]+ 768.551348 284.5
[M-H]- 744.554854 272.3
[M+NH4]+ 763.595953 286.3
[M+K]+ 784.525288 286.6
[M+H-H2O]+ 728.559390 271.7
[M+HCOO]- 790.560331 281.4
[M+CH3COO]- 804.575981 289.7
[M+Na-2H]- 766.536796 260.2
[M]+ 745.56158142 278.4
[M]- 745.56267858 278.4
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.