CID 52925116

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

Structural Information

Molecular Formula
C45H86NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H86NO7P/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/h12,14,18,20,37,40,44H,3-11,13,15-17,19,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b14-12-,20-18-,40-37-/t44-/m1/s1
InChIKey
PRVAHRVPZOXAPM-ZOHWEROTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.6142 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.62148 289.7
[M+Na]+ 806.60342 292.1
[M-H]- 782.60692 277.2
[M+NH4]+ 801.64802 291.9
[M+K]+ 822.57736 295.0
[M+H-H2O]+ 766.61146 278.4
[M+HCOO]- 828.61240 291.0
[M+CH3COO]- 842.62805 296.9
[M+Na-2H]- 804.58887 266.6
[M]+ 783.61365 285.4
[M]- 783.61475 285.4
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.