CID 9546840

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

Structural Information

Molecular Formula
C45H86NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H86NO8P/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/h12,14,18,20,43H,3-11,13,15-17,19,21-42,46H2,1-2H3,(H,49,50)/b14-12-,20-18-/t43-/m1/s1
InChIKey
VFXVJLJURBJMAK-RNLCRUPCSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

799.60913 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.61641 292.4
[M+Na]+ 822.59835 294.9
[M-H]- 798.60185 282.1
[M+NH4]+ 817.64295 297.1
[M+K]+ 838.57229 298.2
[M+H-H2O]+ 782.60639 281.9
[M+HCOO]- 844.60733 291.3
[M+CH3COO]- 858.62298 299.0
[M+Na-2H]- 820.58380 269.6
[M]+ 799.60858 289.1
[M]- 799.60968 289.1
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.