CID 52925016

Pe(o-20:0/20:2(11z,14z))

Structural Information

Molecular Formula
C45H88NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,44H,3-11,13,15-17,19,21-43,46H2,1-2H3,(H,48,49)/b14-12-,20-18-/t44-/m1/s1
InChIKey
BZHAEQZMPZMRHF-ODPTZCOESA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.6298 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.63708 291.9
[M+Na]+ 808.61902 293.7
[M-H]- 784.62252 278.5
[M+NH4]+ 803.66362 293.8
[M+K]+ 824.59296 297.0
[M+H-H2O]+ 768.62706 280.5
[M+HCOO]- 830.62800 292.3
[M+CH3COO]- 844.64365 298.1
[M+Na-2H]- 806.60447 268.3
[M]+ 785.62925 287.8
[M]- 785.63035 287.8
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.