CID 53479732

Pe(20:2(11z,14z)/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C45H78NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H78NO8P/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/h6,8,11-14,17-20,24,26,43H,3-5,7,9-10,15-16,21-23,25,27-42,46H2,1-2H3,(H,49,50)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t43-/m1/s1
InChIKey
XSLAGHHVEDVPBE-GKYHGCTHSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

791.5465 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.55378 284.7
[M+Na]+ 814.53572 289.6
[M-H]- 790.53922 277.7
[M+NH4]+ 809.58032 290.7
[M+K]+ 830.50966 291.0
[M+H-H2O]+ 774.54376 274.4
[M+HCOO]- 836.54470 286.9
[M+CH3COO]- 850.56035 294.4
[M+Na-2H]- 812.52117 263.9
[M]+ 791.54595 280.6
[M]- 791.54705 280.6
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.